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ENAMINE-ZINC03420265

 MMsINC code: MMs01431498
Type: Neutral
Formula: C22H16ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O)=O
InChI:   InChI=1/C22H16ClNO6S/c1-24-31(27,28)19-10-14(6-8-17(19)23)22(26)29-12-15-11-20(25)30-18-9-7-13-4-2-3-5-16(13)21(15)18/h2-11,24H,12H2,1H3

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Potential Energy
Epot(MMFF94)=96.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.89 g/mol  logS: -7.40681  SlogP: 3.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286012  Sterimol/B1: 2.2258  Sterimol/B2: 4.08617  Sterimol/B3: 5.46582
  Sterimol/B4: 7.65292  Sterimol/L: 18.3465 
 
 Surface and Volume Properties
  Accessible surface: 669.708  Positive charged surface: 325.873  Negative charged surface: 335.57  Volume: 380.625
  Hydrophobic surface: 480.986  Hydrophilic surface: 188.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.