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ANALYTICONDISCOVERY-ZINC03840625

 MMsINC code: MMs00027454
Type: Neutral
Formula: C25H33N3O2S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC=C)C)C)C(c2nc1-c1cccnc1)C)C
InChI:   InChI=1/C25H33N3O2S/c1-6-12-28(5)24(30)15(2)18-9-10-25(4)13-19-21(16(3)20(25)22(18)29)27-23(31-19)17-8-7-11-26-14-17/h6-8,11,14-16,18,20,22,29H,1,9-10,12-13H2,2-5H3/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)=122.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.624 g/mol  logS: -4.46254  SlogP: 4.53857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688357  Sterimol/B1: 1.969  Sterimol/B2: 3.88808  Sterimol/B3: 4.37353
  Sterimol/B4: 6.78271  Sterimol/L: 22.2484 
 
 Surface and Volume Properties
  Accessible surface: 704.475  Positive charged surface: 485.187  Negative charged surface: 219.288  Volume: 433.875
  Hydrophobic surface: 533.504  Hydrophilic surface: 170.971
 
 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.