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CHEMBRIDGE-ZINC04561360

 MMsINC code: MMs00771726
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1c2c(CCC2)c(C(=O)NCc2cccnc2)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C22H21N3O2S/c1-14-6-2-3-8-16(14)20(26)25-22-19(17-9-4-10-18(17)28-22)21(27)24-13-15-7-5-11-23-12-15/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.02328  SlogP: 4.38886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077142  Sterimol/B1: 2.83559  Sterimol/B2: 5.07969  Sterimol/B3: 5.8024
  Sterimol/B4: 8.42033  Sterimol/L: 15.1115 
 
 Surface and Volume Properties
  Accessible surface: 666.375  Positive charged surface: 429.427  Negative charged surface: 236.947  Volume: 372
  Hydrophobic surface: 587.461  Hydrophilic surface: 78.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.