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PUBCHEM-ZINC05845038

 MMsINC code: MMs03413072
Type: Ionized
Formula: C10H11O3S-
SMILES:   S(=O)(=O)([O-])c1cc2CCCCc2cc1
InChI:   InChI=1/C10H12O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=31.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -3.38271  SlogP: 1.46944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649027  Sterimol/B1: 2.97495  Sterimol/B2: 2.97745  Sterimol/B3: 3.14979
  Sterimol/B4: 5.25483  Sterimol/L: 11.8195 
 
 Surface and Volume Properties
  Accessible surface: 385.189  Positive charged surface: 196.38  Negative charged surface: 188.809  Volume: 185.75
  Hydrophobic surface: 270.963  Hydrophilic surface: 114.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03413071
PUBCHEM-ZINC05845038