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ASINEX-ZINC03461868

 MMsINC code: MMs00288804
Type: Neutral
Formula: C13H20N2O2S
SMILES:   s1cccc1CC(=O)NCCCN1CCOCC1
InChI:   InChI=1/C13H20N2O2S/c16-13(11-12-3-1-10-18-12)14-4-2-5-15-6-8-17-9-7-15/h1,3,10H,2,4-9,11H2,(H,14,16)

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Potential Energy
Epot(MMFF94)=50.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.381 g/mol  logS: -1.79029  SlogP: 1.12907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357155  Sterimol/B1: 2.34052  Sterimol/B2: 3.62477  Sterimol/B3: 4.02244
  Sterimol/B4: 4.38953  Sterimol/L: 17.8785 
 
 Surface and Volume Properties
  Accessible surface: 538.199  Positive charged surface: 393.827  Negative charged surface: 144.372  Volume: 264.375
  Hydrophobic surface: 478.525  Hydrophilic surface: 59.674
 
 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


MMs00288805
ASINEX-ZINC03461868