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OTAVA-ZINC00955183

 MMsINC code: MMs02558076
Type: Neutral
Formula: C22H18ClN3O2S
SMILES:   Clc1ccc(NC(=O)CN2C=Nc3scc(c3C2=O)-c2ccc(cc2)CC)cc1
InChI:   InChI=1/C22H18ClN3O2S/c1-2-14-3-5-15(6-4-14)18-12-29-21-20(18)22(28)26(13-24-21)11-19(27)25-17-9-7-16(23)8-10-17/h3-10,12-13H,2,11H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.924 g/mol  logS: -8.09299  SlogP: 5.38517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080031  Sterimol/B1: 2.42791  Sterimol/B2: 3.75315  Sterimol/B3: 4.28811
  Sterimol/B4: 10.017  Sterimol/L: 16.999 
 
 Surface and Volume Properties
  Accessible surface: 689.94  Positive charged surface: 356.348  Negative charged surface: 333.592  Volume: 380.375
  Hydrophobic surface: 571.762  Hydrophilic surface: 118.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.