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ENAMINE-ZINC06602157

 MMsINC code: MMs01683296
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CC1
InChI:   InChI=1/C19H19N3O2S/c23-18(21-13-7-8-13)16(22-19(24)17-6-3-9-25-17)10-12-11-20-15-5-2-1-4-14(12)15/h1-6,9,11,13,16,20H,7-8,10H2,(H,21,23)(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.1819  SlogP: 2.84907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147593  Sterimol/B1: 2.58904  Sterimol/B2: 2.9141  Sterimol/B3: 5.34544
  Sterimol/B4: 10.7413  Sterimol/L: 14.1479 
 
 Surface and Volume Properties
  Accessible surface: 618.575  Positive charged surface: 325.831  Negative charged surface: 288.85  Volume: 335.5
  Hydrophobic surface: 471.94  Hydrophilic surface: 146.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.