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CHEMBRIDGE-ZINC01228429

 MMsINC code: MMs00691614
Type: Neutral
Formula: C17H10N2O3S2
SMILES:   S1\C(=C/2\c3c(NC\2=O)cccc3)\C(=O)N(c2ccc(O)cc2)C1=S
InChI:   InChI=1/C17H10N2O3S2/c20-10-7-5-9(6-8-10)19-16(22)14(24-17(19)23)13-11-3-1-2-4-12(11)18-15(13)21/h1-8,20H,(H,18,21)/b14-13+

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Potential Energy
Epot(MMFF94)=98.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -6.06038  SlogP: 3.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397359  Sterimol/B1: 3.62129  Sterimol/B2: 3.62414  Sterimol/B3: 4.22565
  Sterimol/B4: 5.96228  Sterimol/L: 17.3175 
 
 Surface and Volume Properties
  Accessible surface: 551.138  Positive charged surface: 265.629  Negative charged surface: 285.51  Volume: 300.25
  Hydrophobic surface: 307.599  Hydrophilic surface: 243.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.