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ENAMINE-ZINC07191850

 MMsINC code: MMs01724319
Type: Neutral
Formula: C19H16N4O2S2
SMILES:   s1c2cc(NC(=O)c3cccnc3SCc3noc(c3)C)ccc2nc1C
InChI:   InChI=1/C19H16N4O2S2/c1-11-8-14(23-25-11)10-26-19-15(4-3-7-20-19)18(24)22-13-5-6-16-17(9-13)27-12(2)21-16/h3-9H,10H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -4.98735  SlogP: 5.10714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271199  Sterimol/B1: 2.24042  Sterimol/B2: 2.88133  Sterimol/B3: 3.84044
  Sterimol/B4: 11.7672  Sterimol/L: 17.3019 
 
 Surface and Volume Properties
  Accessible surface: 669.387  Positive charged surface: 377.833  Negative charged surface: 291.554  Volume: 352.375
  Hydrophobic surface: 555.847  Hydrophilic surface: 113.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.