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ASINEX-ZINC02874451

 MMsINC code: MMs00279970
Type: Neutral
Formula: C11H19NOS
SMILES:   s1c(ccc1C)CNCCCOCC
InChI:   InChI=1/C11H19NOS/c1-3-13-8-4-7-12-9-11-6-5-10(2)14-11/h5-6,12H,3-4,7-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.345 g/mol  logS: -1.91706  SlogP: 2.83912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379334  Sterimol/B1: 2.4225  Sterimol/B2: 2.99061  Sterimol/B3: 3.86575
  Sterimol/B4: 4.8182  Sterimol/L: 17.7618 
 
 Surface and Volume Properties
  Accessible surface: 496.522  Positive charged surface: 350.648  Negative charged surface: 145.875  Volume: 225
  Hydrophobic surface: 444.404  Hydrophilic surface: 52.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00279971
ASINEX-ZINC02874451