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ENAMINE-ZINC03288007

 MMsINC code: MMs01351594
Type: Neutral
Formula: C17H11ClN2OS2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H11ClN2OS2/c18-10-5-6-16-14(7-10)20-17(23-16)22-9-15(21)12-8-19-13-4-2-1-3-11(12)13/h1-8,19H,9H2

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Potential Energy
Epot(MMFF94)=58.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.873 g/mol  logS: -6.81657  SlogP: 5.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00186826  Sterimol/B1: 2.37375  Sterimol/B2: 2.37637  Sterimol/B3: 2.66945
  Sterimol/B4: 5.59256  Sterimol/L: 20.2454 
 
 Surface and Volume Properties
  Accessible surface: 579.794  Positive charged surface: 238.667  Negative charged surface: 335.283  Volume: 308.875
  Hydrophobic surface: 430.973  Hydrophilic surface: 148.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.