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CHEMDIV-ZINC05066857

 MMsINC code: MMs00986371
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1ccc(NC(=O)C2N(S(=O)(=O)c3c4ncccc4ccc3)CCC2)cc1
InChI:   InChI=1/C20H18ClN3O3S/c21-15-8-10-16(11-9-15)23-20(25)17-6-3-13-24(17)28(26,27)18-7-1-4-14-5-2-12-22-19(14)18/h1-2,4-5,7-12,17H,3,6,13H2,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.467 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: 0.117497  Sterimol/B1: 2.77641  Sterimol/B2: 3.79937  Sterimol/B3: 4.07363
  Sterimol/B4: 9.02584  Sterimol/L: 15.4466 
 
 Surface and Volume Properties
  Accessible surface: 608.445  Positive charged surface: 328.078  Negative charged surface: 274.832  Volume: 360.5
  Hydrophobic surface: 533.29  Hydrophilic surface: 75.155
 
 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.