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ENAMINE-ZINC03421381

 MMsINC code: MMs01432133
Type: Neutral
Formula: C17H17N3O2S
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C17H17N3O2S/c1-2-5-11-8-16(22)20-17(19-11)23-10-15(21)13-9-18-14-7-4-3-6-12(13)14/h3-4,6-9,18H,2,5,10H2,1H3,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -5.12674  SlogP: 3.2536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172588  Sterimol/B1: 2.01885  Sterimol/B2: 2.43486  Sterimol/B3: 3.17876
  Sterimol/B4: 8.54836  Sterimol/L: 16.6365 
 
 Surface and Volume Properties
  Accessible surface: 578.804  Positive charged surface: 326.383  Negative charged surface: 246.856  Volume: 303.625
  Hydrophobic surface: 356.372  Hydrophilic surface: 222.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.