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ENAMINE-ZINC03285253

 MMsINC code: MMs01350197
Type: Neutral
Formula: C18H18ClNO6S
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1ccc(cc1)C(OCC)=O)CC(O)=O
InChI:   InChI=1/C18H18ClNO6S/c1-2-26-18(23)12-7-9-13(10-8-12)27(24,25)20-16(11-17(21)22)14-5-3-4-6-15(14)19/h3-10,16,20H,2,11H2,1H3,(H,21,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=33.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.862 g/mol  logS: -4.31175  SlogP: 3.1065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113044  Sterimol/B1: 3.02644  Sterimol/B2: 4.67749  Sterimol/B3: 4.84433
  Sterimol/B4: 6.84097  Sterimol/L: 17.3352 
 
 Surface and Volume Properties
  Accessible surface: 625.458  Positive charged surface: 341.286  Negative charged surface: 284.173  Volume: 351.75
  Hydrophobic surface: 426.125  Hydrophilic surface: 199.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01350198
ENAMINE-ZINC03285253