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CHEMBRIDGE-ZINC00955181

 MMsINC code: MMs00648355
Type: Neutral
Formula: C22H19N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1)C2=O)-c1ccc(cc1)CC
InChI:   InChI=1/C22H19N3O2S/c1-2-15-8-10-16(11-9-15)18-13-28-21-20(18)22(27)25(14-23-21)12-19(26)24-17-6-4-3-5-7-17/h3-11,13-14H,2,12H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=83.6994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -7.3587  SlogP: 4.73177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785206  Sterimol/B1: 2.42724  Sterimol/B2: 3.71619  Sterimol/B3: 4.29786
  Sterimol/B4: 9.99981  Sterimol/L: 16.1324 
 
 Surface and Volume Properties
  Accessible surface: 656.39  Positive charged surface: 373.823  Negative charged surface: 282.566  Volume: 366.5
  Hydrophobic surface: 540.308  Hydrophilic surface: 116.082
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.