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CHEMSTAR-ZINC03156030

 MMsINC code: MMs01084638
Type: Neutral
Formula: C15H23NO2S
SMILES:   S(CCCCN1CCCCC1)c1cc(O)ccc1O
InChI:   InChI=1/C15H23NO2S/c17-13-6-7-14(18)15(12-13)19-11-5-4-10-16-8-2-1-3-9-16/h6-7,12,17-18H,1-5,8-11H2

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Potential Energy
Epot(MMFF94)=38.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.42 g/mol  logS: -2.73796  SlogP: 3.456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255386  Sterimol/B1: 3.07129  Sterimol/B2: 3.38877  Sterimol/B3: 3.68859
  Sterimol/B4: 5.37367  Sterimol/L: 17.4119 
 
 Surface and Volume Properties
  Accessible surface: 556.407  Positive charged surface: 407.796  Negative charged surface: 148.611  Volume: 284.875
  Hydrophobic surface: 427.358  Hydrophilic surface: 129.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01084639
CHEMSTAR-ZINC03156030