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NCID-ZINC01688652

 MMsINC code: MMs02321268
Type: Ionized
Formula: C10H13O2S-
SMILES:   s1c(C)c(cc1C)CCCC(=O)[O-]
InChI:   InChI=1/C10H14O2S/c1-7-6-9(8(2)13-7)4-3-5-10(11)12/h6H,3-5H2,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.278 g/mol  logS: -2.04042  SlogP: 1.43751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892802  Sterimol/B1: 2.5221  Sterimol/B2: 3.43254  Sterimol/B3: 3.50913
  Sterimol/B4: 6.21399  Sterimol/L: 13.5289 
 
 Surface and Volume Properties
  Accessible surface: 414.086  Positive charged surface: 229.489  Negative charged surface: 184.597  Volume: 193.625
  Hydrophobic surface: 316.351  Hydrophilic surface: 97.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02321267
NCID-ZINC01688652