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ENAMINE-ZINC06589364

 MMsINC code: MMs01680424
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S(CCCNC(=O)c1[nH]c(C)c(C(O)C)c1C)c1ccccc1
InChI:   InChI=1/C18H24N2O2S/c1-12-16(14(3)21)13(2)20-17(12)18(22)19-10-7-11-23-15-8-5-4-6-9-15/h4-6,8-9,14,20-21H,7,10-11H2,1-3H3,(H,19,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=42.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -3.71675  SlogP: 3.69254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138834  Sterimol/B1: 1.969  Sterimol/B2: 2.7394  Sterimol/B3: 3.58121
  Sterimol/B4: 7.1842  Sterimol/L: 20.6981 
 
 Surface and Volume Properties
  Accessible surface: 619.968  Positive charged surface: 377.319  Negative charged surface: 242.649  Volume: 335
  Hydrophobic surface: 461.776  Hydrophilic surface: 158.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.