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NCID-ZINC00001085

 MMsINC code: MMs02212665
Type: Neutral
Formula: C14H14N4O2S
SMILES:   s1cc(nc1)-c1[nH]c2c(n1)cc(NC(OC(C)C)=O)cc2
InChI:   InChI=1/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)

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Potential Energy
Epot(MMFF94)=34.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.358 g/mol  logS: -4.262  SlogP: 3.6433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311462  Sterimol/B1: 2.48871  Sterimol/B2: 3.82124  Sterimol/B3: 4.5183
  Sterimol/B4: 6.19308  Sterimol/L: 17.6706 
 
 Surface and Volume Properties
  Accessible surface: 549.501  Positive charged surface: 333.679  Negative charged surface: 215.822  Volume: 271.625
  Hydrophobic surface: 362.493  Hydrophilic surface: 187.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.