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ENAMINE-ZINC05937902

 MMsINC code: MMs01646919
Type: Neutral
Formula: C15H15N3O2S2
SMILES:   S1CC(N2C1(CCC2=O)C)C(=O)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C15H15N3O2S2/c1-15-7-6-12(19)18(15)10(8-21-15)13(20)17-14-16-9-4-2-3-5-11(9)22-14/h2-5,10H,6-8H2,1H3,(H,16,17,20)/t10-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=75.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.436 g/mol  logS: -4.69682  SlogP: 2.6888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332855  Sterimol/B1: 3.43613  Sterimol/B2: 3.45046  Sterimol/B3: 4.18784
  Sterimol/B4: 5.51128  Sterimol/L: 16.3785 
 
 Surface and Volume Properties
  Accessible surface: 530.748  Positive charged surface: 295.853  Negative charged surface: 234.895  Volume: 290.625
  Hydrophobic surface: 373.885  Hydrophilic surface: 156.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.