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PUBCHEM-ZINC00253230

 MMsINC code: MMs02645832
Type: Neutral
Formula: C12H14N2OS
SMILES:   s1c2c(nc1NC(=O)CC(C)C)cccc2
InChI:   InChI=1/C12H14N2OS/c1-8(2)7-11(15)14-12-13-9-5-3-4-6-10(9)16-12/h3-6,8H,7H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=36.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -4.11339  SlogP: 3.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239341  Sterimol/B1: 2.42546  Sterimol/B2: 2.73266  Sterimol/B3: 3.57182
  Sterimol/B4: 5.05619  Sterimol/L: 15.4839 
 
 Surface and Volume Properties
  Accessible surface: 456.388  Positive charged surface: 281.096  Negative charged surface: 175.292  Volume: 224.125
  Hydrophobic surface: 343.929  Hydrophilic surface: 112.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.