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IBS-ZINC00107051

 MMsINC code: MMs01730056
Type: Neutral
Formula: C15H14N4O2S
SMILES:   S1C=2N(N=C1C(C)C)C(=N)\C(=C/c1ccc(O)cc1)\C(=O)N=2
InChI:   InChI=1/C15H14N4O2S/c1-8(2)14-18-19-12(16)11(13(21)17-15(19)22-14)7-9-3-5-10(20)6-4-9/h3-8,16,20H,1-2H3/b11-7-,16-12-

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Potential Energy
Epot(MMFF94)=85.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -4.40334  SlogP: 2.66737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413728  Sterimol/B1: 2.30368  Sterimol/B2: 2.63766  Sterimol/B3: 4.86124
  Sterimol/B4: 5.8788  Sterimol/L: 16.801 
 
 Surface and Volume Properties
  Accessible surface: 534.248  Positive charged surface: 296.88  Negative charged surface: 237.368  Volume: 280.375
  Hydrophobic surface: 282.835  Hydrophilic surface: 251.413
 
 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.