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ENAMINE-ZINC03220933

 MMsINC code: MMs01313304
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1C(OCC(=O)NCc1occc1)=O
InChI:   InChI=1/C23H21ClN2O6S/c24-21-8-7-19(33(29,30)26-10-9-16-4-1-2-5-17(16)14-26)12-20(21)23(28)32-15-22(27)25-13-18-6-3-11-31-18/h1-8,11-12H,9-10,13-15H2,(H,25,27)

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Potential Energy
Epot(MMFF94)=76.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -6.05827  SlogP: 3.68597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269552  Sterimol/B1: 2.57202  Sterimol/B2: 2.88143  Sterimol/B3: 4.61717
  Sterimol/B4: 10.702  Sterimol/L: 22.2862 
 
 Surface and Volume Properties
  Accessible surface: 764.353  Positive charged surface: 397.109  Negative charged surface: 367.245  Volume: 420.375
  Hydrophobic surface: 608.699  Hydrophilic surface: 155.654
 
 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.