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CHEMBRIDGE-ZINC00567573

 MMsINC code: MMs00632394
Type: Neutral
Formula: C13H14N4O2S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H14N4O2S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-16-10(14)6-11(15)17-13/h2-6H,7H2,1H3,(H4,14,15,16,17)

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Potential Energy
Epot(MMFF94)=12.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.347 g/mol  logS: -4.12479  SlogP: 1.9863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424689  Sterimol/B1: 2.86404  Sterimol/B2: 4.08363  Sterimol/B3: 4.49962
  Sterimol/B4: 4.75311  Sterimol/L: 17.761 
 
 Surface and Volume Properties
  Accessible surface: 538.298  Positive charged surface: 360.675  Negative charged surface: 177.623  Volume: 263.125
  Hydrophobic surface: 277.305  Hydrophilic surface: 260.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.