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CHEMBRIDGE-ZINC02995935

 MMsINC code: MMs00748355
Type: Neutral
Formula: C12H18N2O2S
SMILES:   s1cccc1C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C12H18N2O2S/c15-12(11-3-1-10-17-11)13-4-2-5-14-6-8-16-9-7-14/h1,3,10H,2,4-9H2,(H,13,15)

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Potential Energy
Epot(MMFF94)=37.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -1.72882  SlogP: 1.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299588  Sterimol/B1: 3.07487  Sterimol/B2: 3.28766  Sterimol/B3: 3.64409
  Sterimol/B4: 4.17831  Sterimol/L: 16.9105 
 
 Surface and Volume Properties
  Accessible surface: 500.566  Positive charged surface: 346.207  Negative charged surface: 154.359  Volume: 245.75
  Hydrophobic surface: 438.653  Hydrophilic surface: 61.913
 
 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


MMs00748356
CHEMBRIDGE-ZINC02995935