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CHEMDIV-ZINC05067115

 MMsINC code: MMs00986459
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1ccccc1NC(=O)C1N(S(=O)(=O)c2c3ncccc3ccc2)CCC1
InChI:   InChI=1/C20H18ClN3O3S/c21-15-8-1-2-9-16(15)23-20(25)17-10-5-13-24(17)28(26,27)18-11-3-6-14-7-4-12-22-19(14)18/h1-4,6-9,11-12,17H,5,10,13H2,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.901 g/mol  logS: -5.17008  SlogP: 3.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787509  Sterimol/B1: 3.17521  Sterimol/B2: 5.33223  Sterimol/B3: 5.63321
  Sterimol/B4: 5.97284  Sterimol/L: 16.9568 
 
 Surface and Volume Properties
  Accessible surface: 614.892  Positive charged surface: 333.607  Negative charged surface: 276.287  Volume: 360.375
  Hydrophobic surface: 547.225  Hydrophilic surface: 67.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.