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CHEMSTAR-ZINC02737100

 MMsINC code: MMs01081926
Type: Neutral
Formula: C13H14N2OS
SMILES:   S1CCN=C1NC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C13H14N2OS/c16-12(15-13-14-6-7-17-13)11-8-10(11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15,16)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=43.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.25289  SlogP: 2.0091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511185  Sterimol/B1: 2.43368  Sterimol/B2: 3.58769  Sterimol/B3: 4.16317
  Sterimol/B4: 4.44588  Sterimol/L: 15.601 
 
 Surface and Volume Properties
  Accessible surface: 482.226  Positive charged surface: 296.278  Negative charged surface: 185.948  Volume: 236.5
  Hydrophobic surface: 352.938  Hydrophilic surface: 129.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.