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OTAVA-ZINC05376063

 MMsINC code: MMs02595595
Type: Neutral
Formula: C14H15N3O3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CC(=O)NN2CCOCC2)C1=S
InChI:   InChI=1/C14H15N3O3S3/c18-12(15-16-3-5-20-6-4-16)9-17-13(19)11(23-14(17)21)8-10-2-1-7-22-10/h1-2,7-8H,3-6,9H2,(H,15,18)/b11-8+

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Potential Energy
Epot(MMFF94)=95.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.49 g/mol  logS: -4.28154  SlogP: 1.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533592  Sterimol/B1: 3.04777  Sterimol/B2: 3.23665  Sterimol/B3: 3.65701
  Sterimol/B4: 9.01484  Sterimol/L: 15.8738 
 
 Surface and Volume Properties
  Accessible surface: 588.861  Positive charged surface: 331.281  Negative charged surface: 257.58  Volume: 309.875
  Hydrophobic surface: 403.613  Hydrophilic surface: 185.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.