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PUBCHEM-ZINC02900807

 MMsINC code: MMs02956384
Type: Neutral
Formula: C10H16O3S
SMILES:   S(O)(=O)(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C10H16O3S/c11-14(12,13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,11,12,13)/t7-,8+,9-,10-

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Potential Energy
Epot(MMFF94)=19.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.301 g/mol  logS: -2.43757  SlogP: 1.2773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449993  Sterimol/B1: 2.38104  Sterimol/B2: 3.23265  Sterimol/B3: 4.59477
  Sterimol/B4: 4.87498  Sterimol/L: 9.84858 
 
 Surface and Volume Properties
  Accessible surface: 361.312  Positive charged surface: 246.654  Negative charged surface: 114.658  Volume: 188.125
  Hydrophobic surface: 256.098  Hydrophilic surface: 105.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02956385
PUBCHEM-ZINC02900807