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IFLAB-ZINC04359828

 MMsINC code: MMs02047614
Type: Neutral
Formula: C14H13N3O2S3
SMILES:   s1cc(nc1Nc1sc2c(n1)c(SC)ccc2)C(OCC)=O
InChI:   InChI=1/C14H13N3O2S3/c1-3-19-12(18)8-7-21-13(15-8)17-14-16-11-9(20-2)5-4-6-10(11)22-14/h4-7H,3H2,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=76.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.475 g/mol  logS: -5.64668  SlogP: 4.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00505112  Sterimol/B1: 2.37506  Sterimol/B2: 2.37559  Sterimol/B3: 3.08119
  Sterimol/B4: 6.76234  Sterimol/L: 18.3414 
 
 Surface and Volume Properties
  Accessible surface: 584.804  Positive charged surface: 323.05  Negative charged surface: 261.754  Volume: 297.375
  Hydrophobic surface: 396.395  Hydrophilic surface: 188.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.