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OTAVA-ZINC01972841

 MMsINC code: MMs02575074
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c2CCCCc2c2c1ncnc2NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H17N3O2S/c22-18(23)12-7-5-11(6-8-12)9-19-16-15-13-3-1-2-4-14(13)24-17(15)21-10-20-16/h5-8,10H,1-4,9H2,(H,22,23)(H,19,20,21)

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Potential Energy
Epot(MMFF94)=54.5028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.4865  SlogP: 4.14674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724095  Sterimol/B1: 2.52163  Sterimol/B2: 4.82597  Sterimol/B3: 5.53597
  Sterimol/B4: 6.41607  Sterimol/L: 15.534 
 
 Surface and Volume Properties
  Accessible surface: 571.234  Positive charged surface: 365.245  Negative charged surface: 200.584  Volume: 311.125
  Hydrophobic surface: 395.029  Hydrophilic surface: 176.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02575075
OTAVA-ZINC01972841