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NCID-ZINC01707820

 MMsINC code: MMs02335923
Type: Ionized
Formula: C10H17O2S-
SMILES:   S(CCC)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/p-1/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.31 g/mol  logS: -2.39354  SlogP: 1.4383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917006  Sterimol/B1: 3.202  Sterimol/B2: 3.7477  Sterimol/B3: 3.95426
  Sterimol/B4: 5.22639  Sterimol/L: 12.7575 
 
 Surface and Volume Properties
  Accessible surface: 412.454  Positive charged surface: 278.381  Negative charged surface: 134.074  Volume: 202.25
  Hydrophobic surface: 296.547  Hydrophilic surface: 115.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02335922
NCID-ZINC01707820