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ENAMINE-ZINC04828428

 MMsINC code: MMs01554126
Type: Neutral
Formula: C15H13N3O3S
SMILES:   S(C(C(=O)Nc1ccccc1)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H13N3O3S/c1-10(13(19)16-11-6-3-2-4-7-11)22-15-18-17-14(21-15)12-8-5-9-20-12/h2-10H,1H3,(H,16,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=68.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -6.86614  SlogP: 3.4489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134544  Sterimol/B1: 2.3278  Sterimol/B2: 2.48186  Sterimol/B3: 3.59151
  Sterimol/B4: 5.43093  Sterimol/L: 19.7861 
 
 Surface and Volume Properties
  Accessible surface: 558.861  Positive charged surface: 272.279  Negative charged surface: 286.582  Volume: 280.5
  Hydrophobic surface: 390.425  Hydrophilic surface: 168.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.