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ASINEX-ZINC00051019

 MMsINC code: MMs00065104
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S1C(N(N=C1NC(=O)C)C(=O)C)c1ccccc1
InChI:   InChI=1/C12H13N3O2S/c1-8(16)13-12-14-15(9(2)17)11(18-12)10-6-4-3-5-7-10/h3-7,11H,1-2H3,(H,13,14,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -3.28372  SlogP: 1.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1259  Sterimol/B1: 2.72236  Sterimol/B2: 3.76725  Sterimol/B3: 4.30602
  Sterimol/B4: 6.55608  Sterimol/L: 14.0585 
 
 Surface and Volume Properties
  Accessible surface: 468.987  Positive charged surface: 260.968  Negative charged surface: 208.019  Volume: 239
  Hydrophobic surface: 336.057  Hydrophilic surface: 132.93
 
 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.