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IBS-ZINC01158375

 MMsINC code: MMs01761854
Type: Neutral
Formula: C19H18N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)\C=C\c2occc2)cc1
InChI:   InChI=1/C19H18N4O4S/c1-13-12-14(2)21-19(20-13)23-28(25,26)17-8-5-15(6-9-17)22-18(24)10-7-16-4-3-11-27-16/h3-12H,1-2H3,(H,22,24)(H,20,21,23)/b10-7+

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Potential Energy
Epot(MMFF94)=13.7309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.443 g/mol  logS: -5.40548  SlogP: 3.13914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470517  Sterimol/B1: 2.28362  Sterimol/B2: 3.10348  Sterimol/B3: 5.39763
  Sterimol/B4: 7.85111  Sterimol/L: 18.9732 
 
 Surface and Volume Properties
  Accessible surface: 645.741  Positive charged surface: 342.829  Negative charged surface: 302.912  Volume: 354.5
  Hydrophobic surface: 489.374  Hydrophilic surface: 156.367
 
 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.