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CHEMDIV-ZINC05066849

 MMsINC code: MMs00986369
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1cc(NC(=O)C2N(S(=O)(=O)c3c4ncccc4ccc3)CCC2)ccc1
InChI:   InChI=1/C20H18ClN3O3S/c21-15-7-2-8-16(13-15)23-20(25)17-9-4-12-24(17)28(26,27)18-10-1-5-14-6-3-11-22-19(14)18/h1-3,5-8,10-11,13,17H,4,9,12H2,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9384 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: 0.0791441  Sterimol/B1: 2.52379  Sterimol/B2: 3.76844  Sterimol/B3: 4.62807
  Sterimol/B4: 8.4246  Sterimol/L: 17.7735 
 
 Surface and Volume Properties
  Accessible surface: 633.831  Positive charged surface: 333.837  Negative charged surface: 293.969  Volume: 361
  Hydrophobic surface: 558.075  Hydrophilic surface: 75.756
 
 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.