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IBS-ZINC03864199

 MMsINC code: MMs01871113
Type: Neutral
Formula: C18H14N4O2S
SMILES:   S1C=2N(N=C1CC)C(=N)\C(=C/c1oc(cc1)-c1ccccc1)\C(=O)N=2
InChI:   InChI=1/C18H14N4O2S/c1-2-15-21-22-16(19)13(17(23)20-18(22)25-15)10-12-8-9-14(24-12)11-6-4-3-5-7-11/h3-10,19H,2H2,1H3/b13-10-,19-16-

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Potential Energy
Epot(MMFF94)=84.9944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -6.71027  SlogP: 3.97577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231948  Sterimol/B1: 2.29297  Sterimol/B2: 4.27583  Sterimol/B3: 4.68354
  Sterimol/B4: 5.77113  Sterimol/L: 18.4989 
 
 Surface and Volume Properties
  Accessible surface: 586.779  Positive charged surface: 313.532  Negative charged surface: 273.247  Volume: 316.5
  Hydrophobic surface: 399.247  Hydrophilic surface: 187.532
 
 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.