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ENAMINE-ZINC05494958

 MMsINC code: MMs01617097
Type: Neutral
Formula: C13H18N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)C=C
InChI:   InChI=1/C13H18N2O2S/c1-2-13(16)14-10-11(12-4-3-9-18-12)15-5-7-17-8-6-15/h2-4,9,11H,1,5-8,10H2,(H,14,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=62.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -2.02328  SlogP: 1.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239172  Sterimol/B1: 2.90398  Sterimol/B2: 4.27177  Sterimol/B3: 4.88325
  Sterimol/B4: 7.07913  Sterimol/L: 12.6586 
 
 Surface and Volume Properties
  Accessible surface: 489.438  Positive charged surface: 319.163  Negative charged surface: 170.275  Volume: 256.75
  Hydrophobic surface: 401.154  Hydrophilic surface: 88.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01617098
ENAMINE-ZINC05494958