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COMGENEX-ZINC01363670

 MMsINC code: MMs01128765
Type: Neutral
Formula: C19H18ClN3O3S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChI:   InChI=1/C19H18ClN3O3S/c20-16-10-8-14(9-11-16)18-21-19(26-22-18)15-5-4-12-23(13-15)27(24,25)17-6-2-1-3-7-17/h1-3,6-11,15H,4-5,12-13H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=67.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.89 g/mol  logS: -6.08789  SlogP: 3.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601739  Sterimol/B1: 2.97463  Sterimol/B2: 3.07403  Sterimol/B3: 4.72225
  Sterimol/B4: 8.1343  Sterimol/L: 19.9555 
 
 Surface and Volume Properties
  Accessible surface: 642.966  Positive charged surface: 315.952  Negative charged surface: 327.014  Volume: 352.125
  Hydrophobic surface: 542.463  Hydrophilic surface: 100.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.