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ENAMINE-ZINC03188866

 MMsINC code: MMs01300430
Type: Ionized
Formula: C14H21N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)C1CC1
InChI:   InChI=1/C14H20N2O2S/c17-14(11-3-4-11)15-10-12(13-2-1-9-19-13)16-5-7-18-8-6-16/h1-2,9,11-12H,3-8,10H2,(H,15,17)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.4 g/mol  logS: -1.81152  SlogP: 0.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155075  Sterimol/B1: 2.31847  Sterimol/B2: 3.05389  Sterimol/B3: 4.36007
  Sterimol/B4: 7.16549  Sterimol/L: 13.9803 
 
 Surface and Volume Properties
  Accessible surface: 503.934  Positive charged surface: 362.199  Negative charged surface: 141.736  Volume: 277.625
  Hydrophobic surface: 423.393  Hydrophilic surface: 80.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01300429
ENAMINE-ZINC03188866