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MAYBRIDGE-ZINC00125351

 MMsINC code: MMs02136159
Type: Neutral
Formula: C14H10ClNO3S
SMILES:   Clc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)C)cc1
InChI:   InChI=1/C14H10ClNO3S/c1-9(17)13-8-11(16(18)19)4-7-14(13)20-12-5-2-10(15)3-6-12/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.757 g/mol  logS: -6.06693  SlogP: 4.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833106  Sterimol/B1: 2.57943  Sterimol/B2: 3.66537  Sterimol/B3: 3.71025
  Sterimol/B4: 8.00192  Sterimol/L: 14.2233 
 
 Surface and Volume Properties
  Accessible surface: 495.1  Positive charged surface: 191.999  Negative charged surface: 303.102  Volume: 258.625
  Hydrophobic surface: 358.054  Hydrophilic surface: 137.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.