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ASINEX-ZINC00034139

 MMsINC code: MMs00060844
Type: Neutral
Formula: C10H6ClN3O3S
SMILES:   Clc1cc([N+](=O)[O-])ccc1C(=O)Nc1sccn1
InChI:   InChI=1/C10H6ClN3O3S/c11-8-5-6(14(16)17)1-2-7(8)9(15)13-10-12-3-4-18-10/h1-5H,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=68.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.695 g/mol  logS: -4.35076  SlogP: 2.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.57201e-07  Sterimol/B1: 2.17687  Sterimol/B2: 2.19313  Sterimol/B3: 2.49604
  Sterimol/B4: 6.28054  Sterimol/L: 15.2207 
 
 Surface and Volume Properties
  Accessible surface: 445.001  Positive charged surface: 176.274  Negative charged surface: 268.728  Volume: 217.5
  Hydrophobic surface: 303.247  Hydrophilic surface: 141.754
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.