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CHEMSTAR-ZINC02028695

 MMsINC code: MMs01079724
Type: Ionized
Formula: C9H13NO3S
SMILES:   S(=O)(=O)([O-])CCC[n+]1ccc(cc1)C
InChI:   InChI=1/C9H13NO3S/c1-9-3-6-10(7-4-9)5-2-8-14(11,12)13/h3-4,6-7H,2,5,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -0.76412  SlogP: 0.48422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873747  Sterimol/B1: 2.98045  Sterimol/B2: 3.6384  Sterimol/B3: 3.63998
  Sterimol/B4: 3.86041  Sterimol/L: 14.2077 
 
 Surface and Volume Properties
  Accessible surface: 415.217  Positive charged surface: 241.171  Negative charged surface: 174.046  Volume: 191.625
  Hydrophobic surface: 267.556  Hydrophilic surface: 147.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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:


MMs01079723
CHEMSTAR-ZINC02028695