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CHEMBLOCK-ZINC04686944

 MMsINC code: MMs00569009
Type: Neutral
Formula: C16H15ClN2O6S
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(NS(=O)(=O)Cc1ccccc1)CC(O)=O
InChI:   InChI=1/C16H15ClN2O6S/c17-14-7-6-12(19(22)23)8-13(14)15(9-16(20)21)18-26(24,25)10-11-4-2-1-3-5-11/h1-8,15,18H,9-10H2,(H,20,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=50.0747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.823 g/mol  logS: -4.33708  SlogP: 3.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149134  Sterimol/B1: 3.23396  Sterimol/B2: 4.87441  Sterimol/B3: 4.91805
  Sterimol/B4: 8.13812  Sterimol/L: 15.3787 
 
 Surface and Volume Properties
  Accessible surface: 585.86  Positive charged surface: 248.803  Negative charged surface: 337.058  Volume: 323.625
  Hydrophobic surface: 365.722  Hydrophilic surface: 220.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00569010
CHEMBLOCK-ZINC04686944