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ENAMINE-ZINC03320452

 MMsINC code: MMs01369933
Type: Neutral
Formula: C13H18N2OS
SMILES:   S=C(Nc1ccc(cc1)C)N1CC(O)CCC1
InChI:   InChI=1/C13H18N2OS/c1-10-4-6-11(7-5-10)14-13(17)15-8-2-3-12(16)9-15/h4-7,12,16H,2-3,8-9H2,1H3,(H,14,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=85.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.366 g/mol  logS: -3.59954  SlogP: 2.14852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505256  Sterimol/B1: 2.96767  Sterimol/B2: 3.67758  Sterimol/B3: 3.98786
  Sterimol/B4: 4.26518  Sterimol/L: 14.735 
 
 Surface and Volume Properties
  Accessible surface: 476.388  Positive charged surface: 310.266  Negative charged surface: 166.123  Volume: 245.375
  Hydrophobic surface: 367.118  Hydrophilic surface: 109.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.