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CHEMDIV-ZINC02929255

 MMsINC code: MMs00893343
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1ccccc1CNC(=O)C(NS(=O)(=O)c1c2ncccc2ccc1)Cc1ccccc1
InChI:   InChI=1/C25H22ClN3O3S/c26-21-13-5-4-10-20(21)17-28-25(30)22(16-18-8-2-1-3-9-18)29-33(31,32)23-14-6-11-19-12-7-15-27-24(19)23/h1-15,22,29H,16-17H2,(H,28,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.988 g/mol  logS: -6.31553  SlogP: 4.36057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217214  Sterimol/B1: 2.097  Sterimol/B2: 3.25695  Sterimol/B3: 5.46599
  Sterimol/B4: 10.7252  Sterimol/L: 15.4241 
 
 Surface and Volume Properties
  Accessible surface: 666.854  Positive charged surface: 362.685  Negative charged surface: 301.504  Volume: 431
  Hydrophobic surface: 577.406  Hydrophilic surface: 89.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.