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IBS-ZINC06660545

 MMsINC code: MMs01960934
Type: Neutral
Formula: C14H12N2O5S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CC(=O)NC2C=CS(=O)(=O)C2)C1=O
InChI:   InChI=1/C14H12N2O5S3/c17-12(15-9-3-5-24(20,21)8-9)7-16-13(18)11(23-14(16)19)6-10-2-1-4-22-10/h1-6,9H,7-8H2,(H,15,17)/b11-6-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.457 g/mol  logS: -3.49649  SlogP: 1.2113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423475  Sterimol/B1: 2.86847  Sterimol/B2: 3.68629  Sterimol/B3: 3.95
  Sterimol/B4: 5.88465  Sterimol/L: 18.7234 
 
 Surface and Volume Properties
  Accessible surface: 571.784  Positive charged surface: 247.633  Negative charged surface: 324.152  Volume: 301
  Hydrophobic surface: 342.074  Hydrophilic surface: 229.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.