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PUBCHEM-ZINC04753058

 MMsINC code: MMs03166264
Type: Neutral
Formula: C19H16N4O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)c(ccc2)C)C(=O)NCc1ccncc1
InChI:   InChI=1/C19H16N4O2S2/c1-12-3-2-4-15-17(12)23-19(25-15)27-11-16-22-14(10-26-16)18(24)21-9-13-5-7-20-8-6-13/h2-8,10H,9,11H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=50.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -5.07666  SlogP: 4.74282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700511  Sterimol/B1: 2.16557  Sterimol/B2: 4.58794  Sterimol/B3: 6.51181
  Sterimol/B4: 7.62111  Sterimol/L: 17.3385 
 
 Surface and Volume Properties
  Accessible surface: 678.557  Positive charged surface: 400.593  Negative charged surface: 277.964  Volume: 353.75
  Hydrophobic surface: 525.896  Hydrophilic surface: 152.661
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.