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OTAVA-ZINC01926448

 MMsINC code: MMs02568327
Type: Ionized
Formula: C12H17O3S-
SMILES:   S(=O)(=O)([O-])c1cc(cc(C)c1C)C(C)(C)C
InChI:   InChI=1/C12H18O3S/c1-8-6-10(12(3,4)5)7-11(9(8)2)16(13,14)15/h6-7H,1-5H3,(H,13,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -4.16044  SlogP: 2.50504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117975  Sterimol/B1: 2.29512  Sterimol/B2: 3.62807  Sterimol/B3: 3.68837
  Sterimol/B4: 8.13416  Sterimol/L: 11.1363 
 
 Surface and Volume Properties
  Accessible surface: 445.514  Positive charged surface: 234.231  Negative charged surface: 211.283  Volume: 230.25
  Hydrophobic surface: 294.35  Hydrophilic surface: 151.164
 
 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:


MMs02568326
OTAVA-ZINC01926448