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ASINEX-ZINC00031795

 MMsINC code: MMs00060510
Type: Neutral
Formula: C12H18N2O2S
SMILES:   s1cccc1CC(=O)NCCN1CCOCC1
InChI:   InChI=1/C12H18N2O2S/c15-12(10-11-2-1-9-17-11)13-3-4-14-5-7-16-8-6-14/h1-2,9H,3-8,10H2,(H,13,15)

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Potential Energy
Epot(MMFF94)=59.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -1.58852  SlogP: 0.73897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455894  Sterimol/B1: 2.3627  Sterimol/B2: 3.68312  Sterimol/B3: 3.99981
  Sterimol/B4: 4.44751  Sterimol/L: 16.3844 
 
 Surface and Volume Properties
  Accessible surface: 501.644  Positive charged surface: 359.831  Negative charged surface: 141.814  Volume: 246.75
  Hydrophobic surface: 442.086  Hydrophilic surface: 59.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00060511
ASINEX-ZINC00031795