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ASINEX-ZINC00072775

 MMsINC code: MMs00069388
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S1C(N(N=C1NC(=O)C)C(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C13H15N3O2S/c1-8-4-6-11(7-5-8)12-16(10(3)18)15-13(19-12)14-9(2)17/h4-7,12H,1-3H3,(H,14,15,17)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=45.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.75764  SlogP: 2.09152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121713  Sterimol/B1: 2.59184  Sterimol/B2: 2.9893  Sterimol/B3: 5.29646
  Sterimol/B4: 6.29119  Sterimol/L: 15.3903 
 
 Surface and Volume Properties
  Accessible surface: 506.45  Positive charged surface: 290.587  Negative charged surface: 215.863  Volume: 256.875
  Hydrophobic surface: 371.824  Hydrophilic surface: 134.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.