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ASINEX-ZINC00280977

 MMsINC code: MMs00107186
Type: Neutral
Formula: C13H18N2O2S
SMILES:   s1cccc1\C=C\C(=O)NCCN1CCOCC1
InChI:   InChI=1/C13H18N2O2S/c16-13(4-3-12-2-1-11-18-12)14-5-6-15-7-9-17-10-8-15/h1-4,11H,5-10H2,(H,14,16)/b4-3+

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Potential Energy
Epot(MMFF94)=51.3329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -2.03287  SlogP: 1.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212028  Sterimol/B1: 3.04966  Sterimol/B2: 3.17219  Sterimol/B3: 3.59174
  Sterimol/B4: 3.73298  Sterimol/L: 17.9352 
 
 Surface and Volume Properties
  Accessible surface: 520.136  Positive charged surface: 344.201  Negative charged surface: 175.935  Volume: 256.875
  Hydrophobic surface: 453.074  Hydrophilic surface: 67.062
 
 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


MMs00107187
ASINEX-ZINC00280977