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CHEMDIV-ZINC03905279

 MMsINC code: MMs00918877
Type: Neutral
Formula: C12H14N4OS
SMILES:   S(CC(=O)Nc1ccc(cc1)CC)c1[nH]ncn1
InChI:   InChI=1/C12H14N4OS/c1-2-9-3-5-10(6-4-9)15-11(17)7-18-12-13-8-14-16-12/h3-6,8H,2,7H2,1H3,(H,15,17)(H,13,14,16)

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Potential Energy
Epot(MMFF94)=56.2795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -4.59209  SlogP: 2.09787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219593  Sterimol/B1: 2.23761  Sterimol/B2: 3.33843  Sterimol/B3: 3.58368
  Sterimol/B4: 4.23632  Sterimol/L: 17.8748 
 
 Surface and Volume Properties
  Accessible surface: 506.015  Positive charged surface: 326.001  Negative charged surface: 180.014  Volume: 243.625
  Hydrophobic surface: 280.731  Hydrophilic surface: 225.284
 
 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.