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ASINEX-ZINC00804764

 MMsINC code: MMs00172075
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1cnnc1NC(=O)CC(C)c1ccccc1
InChI:   InChI=1/C12H13N3OS/c1-9(10-5-3-2-4-6-10)7-11(16)14-12-15-13-8-17-12/h2-6,8-9H,7H2,1H3,(H,14,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -3.75169  SlogP: 2.6704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778588  Sterimol/B1: 2.16911  Sterimol/B2: 2.32563  Sterimol/B3: 4.80982
  Sterimol/B4: 4.92327  Sterimol/L: 16.2321 
 
 Surface and Volume Properties
  Accessible surface: 464.694  Positive charged surface: 263.185  Negative charged surface: 201.509  Volume: 233.625
  Hydrophobic surface: 321.879  Hydrophilic surface: 142.815
 
 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.