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ANALYTICONDISCOVERY-ZINC03840629

 MMsINC code: MMs00027456
Type: Neutral
Formula: C25H35N3O2S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC)CC)C)C(c2nc1-c1cccnc1)C)C
InChI:   InChI=1/C25H35N3O2S/c1-6-28(7-2)24(30)15(3)18-10-11-25(5)13-19-21(16(4)20(25)22(18)29)27-23(31-19)17-9-8-12-26-14-17/h8-9,12,14-16,18,20,22,29H,6-7,10-11,13H2,1-5H3/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)=118.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.64 g/mol  logS: -4.62073  SlogP: 4.76257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773706  Sterimol/B1: 2.39869  Sterimol/B2: 3.39634  Sterimol/B3: 6.40536
  Sterimol/B4: 6.52457  Sterimol/L: 20.2831 
 
 Surface and Volume Properties
  Accessible surface: 699.325  Positive charged surface: 489.199  Negative charged surface: 210.126  Volume: 439.25
  Hydrophobic surface: 547.204  Hydrophilic surface: 152.121
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.