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IFLAB-ZINC04070267

 MMsINC code: MMs02012091
Type: Neutral
Formula: C11H7ClN2O3S
SMILES:   Clc1sc(cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H7ClN2O3S/c12-10-6-5-9(18-10)11(15)13-7-1-3-8(4-2-7)14(16)17/h1-6H,(H,13,15)

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Potential Energy
Epot(MMFF94)=60.5772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.707 g/mol  logS: -4.99732  SlogP: 3.562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129761  Sterimol/B1: 2.3679  Sterimol/B2: 2.7161  Sterimol/B3: 2.89241
  Sterimol/B4: 4.76031  Sterimol/L: 16.2769 
 
 Surface and Volume Properties
  Accessible surface: 463.242  Positive charged surface: 148.296  Negative charged surface: 314.945  Volume: 222.625
  Hydrophobic surface: 343.02  Hydrophilic surface: 120.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.