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ENAMINE-ZINC07007384

 MMsINC code: MMs01719969
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c(cnc1NC(=O)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C13H14N2OS/c1-8-4-5-11(6-9(8)2)12(16)15-13-14-7-10(3)17-13/h4-7H,1-3H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=54.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.08747  SlogP: 3.32066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00857758  Sterimol/B1: 2.18416  Sterimol/B2: 2.51205  Sterimol/B3: 3.16816
  Sterimol/B4: 5.13248  Sterimol/L: 15.8444 
 
 Surface and Volume Properties
  Accessible surface: 480.941  Positive charged surface: 277.145  Negative charged surface: 203.795  Volume: 238.5
  Hydrophobic surface: 418.436  Hydrophilic surface: 62.505
 
 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.