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PUBCHEM-ZINC01132612

MMsINC code: MMs02776471

Type: Neutral
Formula: C21H20N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)\C(=C/c2ccccc2)\C)cc1
InChI:   InChI=1/C21H20N4O3S/c1-15(14-17-6-4-3-5-7-17)20(26)24-18-8-10-19(11-9-18)29(27,28)25-21-22-13-12-16(2)23-21/h3-14H,1-2H3,(H,24,26)(H,22,23,25)/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -5.35747  SlogP: 3.62782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453907  Sterimol/B1: 2.37278  Sterimol/B2: 2.50942  Sterimol/B3: 5.45983
  Sterimol/B4: 8.85123  Sterimol/L: 19.0703 
 
 Surface and Volume Properties
  Accessible surface: 675.936  Positive charged surface: 379.817  Negative charged surface: 296.119  Volume: 373.125
  Hydrophobic surface: 532.129  Hydrophilic surface: 143.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.