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ENAMINE-ZINC05602311

 MMsINC code: MMs01626315
Type: Neutral
Formula: C12H9Cl2N3O4S
SMILES:   Clc1c(S(=O)(=O)Nc2cc([N+](=O)[O-])c(N)cc2)cccc1Cl
InChI:   InChI=1/C12H9Cl2N3O4S/c13-8-2-1-3-11(12(8)14)22(20,21)16-7-4-5-9(15)10(6-7)17(18)19/h1-6,16H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.193 g/mol  logS: -5.02641  SlogP: 3.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290225  Sterimol/B1: 2.56186  Sterimol/B2: 4.53847  Sterimol/B3: 5.21051
  Sterimol/B4: 6.53447  Sterimol/L: 12.1047 
 
 Surface and Volume Properties
  Accessible surface: 503.283  Positive charged surface: 185.068  Negative charged surface: 318.216  Volume: 269.375
  Hydrophobic surface: 306.401  Hydrophilic surface: 196.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.