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CHEMBRIDGE-ZINC02867740

 MMsINC code: MMs00729803
Type: Neutral
Formula: C23H20N4O2S
SMILES:   s1c(C)c(C)c(C(=O)N)c1NC(=O)c1cc(nc2c1cc(cc2)C)-c1cccnc1
InChI:   InChI=1/C23H20N4O2S/c1-12-6-7-18-16(9-12)17(10-19(26-18)15-5-4-8-25-11-15)22(29)27-23-20(21(24)28)13(2)14(3)30-23/h4-11H,1-3H3,(H2,24,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -6.24536  SlogP: 4.63476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172501  Sterimol/B1: 2.11712  Sterimol/B2: 2.95766  Sterimol/B3: 3.1745
  Sterimol/B4: 12.8125  Sterimol/L: 16.3644 
 
 Surface and Volume Properties
  Accessible surface: 687.895  Positive charged surface: 399.748  Negative charged surface: 276.963  Volume: 388.125
  Hydrophobic surface: 538.599  Hydrophilic surface: 149.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.