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CHEMDIV-ZINC06780440

 MMsINC code: MMs01021177
Type: Neutral
Formula: C21H18ClN3OS
SMILES:   Clc1cc(ccc1)CNC(=O)c1sc2nc(cc(c2c1-n1cccc1)C)C
InChI:   InChI=1/C21H18ClN3OS/c1-13-10-14(2)24-21-17(13)18(25-8-3-4-9-25)19(27-21)20(26)23-12-15-6-5-7-16(22)11-15/h3-11H,12H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.914 g/mol  logS: -6.14131  SlogP: 5.55364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580172  Sterimol/B1: 3.64478  Sterimol/B2: 4.71532  Sterimol/B3: 5.34806
  Sterimol/B4: 7.28544  Sterimol/L: 16.6057 
 
 Surface and Volume Properties
  Accessible surface: 651.929  Positive charged surface: 330.361  Negative charged surface: 317.364  Volume: 363.875
  Hydrophobic surface: 582.011  Hydrophilic surface: 69.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.