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ASINEX-ZINC00199007

 MMsINC code: MMs00090906
Type: Neutral
Formula: C14H14N4O2S
SMILES:   S(C1CC(=O)N(C1=O)c1cc(C)c(cc1)C)c1[nH]ncn1
InChI:   InChI=1/C14H14N4O2S/c1-8-3-4-10(5-9(8)2)18-12(19)6-11(13(18)20)21-14-15-7-16-17-14/h3-5,7,11H,6H2,1-2H3,(H,15,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=70.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.358 g/mol  logS: -4.86287  SlogP: 1.84574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972701  Sterimol/B1: 2.74563  Sterimol/B2: 2.97255  Sterimol/B3: 4.37437
  Sterimol/B4: 6.50983  Sterimol/L: 14.5866 
 
 Surface and Volume Properties
  Accessible surface: 520.067  Positive charged surface: 309.843  Negative charged surface: 210.223  Volume: 271.625
  Hydrophobic surface: 312.688  Hydrophilic surface: 207.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.