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IBS-ZINC05451569

 MMsINC code: MMs01948322
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1cc(ccc1)Cn1c2c(N=C3SCCCN3C2=O)c2cc(OC)ccc12
InChI:   InChI=1/C21H18ClN3O2S/c1-27-15-6-7-17-16(11-15)18-19(20(26)24-8-3-9-28-21(24)23-18)25(17)12-13-4-2-5-14(22)10-13/h2,4-7,10-11H,3,8-9,12H2,1H3

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Potential Energy
Epot(MMFF94)=60.4498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -6.37331  SlogP: 5.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789882  Sterimol/B1: 2.49847  Sterimol/B2: 3.05972  Sterimol/B3: 4.29825
  Sterimol/B4: 9.94997  Sterimol/L: 15.5974 
 
 Surface and Volume Properties
  Accessible surface: 629.456  Positive charged surface: 364.517  Negative charged surface: 258.998  Volume: 364.125
  Hydrophobic surface: 524.558  Hydrophilic surface: 104.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.