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PEPTECH-ZINC04241520

 MMsINC code: MMs02617317
Type: Neutral
Formula: C9H12N2O2S
SMILES:   s1cc(nc1)CC1CC(NC1)C(O)=O
InChI:   InChI=1/C9H12N2O2S/c12-9(13)8-2-6(3-10-8)1-7-4-14-5-11-7/h4-6,8,10H,1-3H2,(H,12,13)/t6-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=37.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -0.63218  SlogP: 0.74827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082835  Sterimol/B1: 2.56023  Sterimol/B2: 3.01209  Sterimol/B3: 3.52081
  Sterimol/B4: 4.91532  Sterimol/L: 13.5076 
 
 Surface and Volume Properties
  Accessible surface: 403.573  Positive charged surface: 264.428  Negative charged surface: 139.145  Volume: 188.75
  Hydrophobic surface: 248.613  Hydrophilic surface: 154.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.