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ENAMINE-ZINC03237268

 MMsINC code: MMs01322659
Type: Neutral
Formula: C18H14ClN3O6S2
SMILES:   Clc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1NS(=O)(=O)c1cccc
c1
InChI:   InChI=1/C18H14ClN3O6S2/c19-17-12-13(20-29(25,26)16-9-7-14(8-10-16)22(23)24)6-11-18(17)21-30(27,28)15-4-2-1-3-5-15/h1-12,20-21H

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Potential Energy
Epot(MMFF94)=80.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.91 g/mol  logS: -6.23308  SlogP: 3.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101135  Sterimol/B1: 3.3675  Sterimol/B2: 4.0555  Sterimol/B3: 5.54372
  Sterimol/B4: 6.53352  Sterimol/L: 17.2426 
 
 Surface and Volume Properties
  Accessible surface: 643.497  Positive charged surface: 240.729  Negative charged surface: 402.768  Volume: 364.625
  Hydrophobic surface: 406.928  Hydrophilic surface: 236.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.