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MAYBRIDGE-ZINC03128035

 MMsINC code: MMs02160970
Type: Neutral
Formula: C15H18O3S
SMILES:   S(OC12CCC(CC1)C=C2)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H18O3S/c1-12-2-4-14(5-3-12)19(16,17)18-15-9-6-13(7-10-15)8-11-15/h2-6,9,13H,7-8,10-11H2,1H3/t13-,15-

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Potential Energy
Epot(MMFF94)=79.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -3.93456  SlogP: 3.19912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782757  Sterimol/B1: 3.28763  Sterimol/B2: 3.38001  Sterimol/B3: 4.09798
  Sterimol/B4: 4.12136  Sterimol/L: 15.1095 
 
 Surface and Volume Properties
  Accessible surface: 479.835  Positive charged surface: 295.161  Negative charged surface: 184.673  Volume: 256.25
  Hydrophobic surface: 415.206  Hydrophilic surface: 64.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.