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PUBCHEM-ZINC06562943

 MMsINC code: MMs03796930
Type: Neutral
Formula: C22H22ClN3OS
SMILES:   Clc1cc(NC(c2c3CCCCc3sc2NC(=O)C)c2ncccc2)ccc1
InChI:   InChI=1/C22H22ClN3OS/c1-14(27)25-22-20(17-9-2-3-11-19(17)28-22)21(18-10-4-5-12-24-18)26-16-8-6-7-15(23)13-16/h4-8,10,12-13,21,26H,2-3,9,11H2,1H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.957 g/mol  logS: -5.60948  SlogP: 5.93064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366182  Sterimol/B1: 2.43582  Sterimol/B2: 2.82805  Sterimol/B3: 7.79942
  Sterimol/B4: 11.2237  Sterimol/L: 14.0209 
 
 Surface and Volume Properties
  Accessible surface: 657.413  Positive charged surface: 383.76  Negative charged surface: 273.654  Volume: 383.5
  Hydrophobic surface: 619.879  Hydrophilic surface: 37.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.