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KEYORGANICS-ZINC04060974

 MMsINC code: MMs02120853
Type: Neutral
Formula: C13H15NOS
SMILES:   S1C(CN2C1(c1c(cccc1)C2=O)C)(C)C
InChI:   InChI=1/C13H15NOS/c1-12(2)8-14-11(15)9-6-4-5-7-10(9)13(14,3)16-12/h4-7H,8H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -3.72573  SlogP: 3.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171814  Sterimol/B1: 3.22144  Sterimol/B2: 3.65822  Sterimol/B3: 3.77894
  Sterimol/B4: 5.03248  Sterimol/L: 12.3795 
 
 Surface and Volume Properties
  Accessible surface: 425.647  Positive charged surface: 245.546  Negative charged surface: 180.1  Volume: 227.125
  Hydrophobic surface: 302.992  Hydrophilic surface: 122.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.