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ENAMINE-ZINC03319101

 MMsINC code: MMs01369034
Type: Neutral
Formula: C15H13ClN2O6S
SMILES:   Clc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C15H13ClN2O6S/c16-12-9-11(18(21)22)6-7-14(12)25(23,24)17-13(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,13,17H,8H2,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.796 g/mol  logS: -4.57259  SlogP: 2.22237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278528  Sterimol/B1: 2.097  Sterimol/B2: 3.80969  Sterimol/B3: 4.94429
  Sterimol/B4: 7.67486  Sterimol/L: 13.3097 
 
 Surface and Volume Properties
  Accessible surface: 508.642  Positive charged surface: 220.879  Negative charged surface: 287.763  Volume: 303.125
  Hydrophobic surface: 282.29  Hydrophilic surface: 226.352
 
 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


MMs01369035
ENAMINE-ZINC03319101