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OTAVA-ZINC04745384

 MMsINC code: MMs02585411
Type: Neutral
Formula: C14H14N2O3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CC(=O)N2CCOCC2)C1=S
InChI:   InChI=1/C14H14N2O3S3/c17-12(15-3-5-19-6-4-15)9-16-13(18)11(22-14(16)20)8-10-2-1-7-21-10/h1-2,7-8H,3-6,9H2/b11-8+

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Potential Energy
Epot(MMFF94)=81.3614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.475 g/mol  logS: -4.40268  SlogP: 1.8081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783033  Sterimol/B1: 3.23424  Sterimol/B2: 3.25918  Sterimol/B3: 4.03275
  Sterimol/B4: 7.99259  Sterimol/L: 14.9216 
 
 Surface and Volume Properties
  Accessible surface: 555.334  Positive charged surface: 301.499  Negative charged surface: 253.835  Volume: 296.375
  Hydrophobic surface: 387.396  Hydrophilic surface: 167.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.