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ANALYTICONDISCOVERY-ZINC03840638

 MMsINC code: MMs00027463
Type: Neutral
Formula: C25H33N3O2S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCCC3)C)C(c2nc1-c1cccnc1)C)C
InChI:   InChI=1/C25H33N3O2S/c1-15(24(30)28-11-4-5-12-28)18-8-9-25(3)13-19-21(16(2)20(25)22(18)29)27-23(31-19)17-7-6-10-26-14-17/h6-7,10,14-16,18,20,22,29H,4-5,8-9,11-13H2,1-3H3/t15-,16-,18+,20+,22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.624 g/mol  logS: -4.51869  SlogP: 4.51657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122915  Sterimol/B1: 2.12717  Sterimol/B2: 4.27686  Sterimol/B3: 6.18124
  Sterimol/B4: 6.75675  Sterimol/L: 19.524 
 
 Surface and Volume Properties
  Accessible surface: 682.473  Positive charged surface: 489.219  Negative charged surface: 193.254  Volume: 427.125
  Hydrophobic surface: 566.275  Hydrophilic surface: 116.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.