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ENAMINE-ZINC01692671

 MMsINC code: MMs01243410
Type: Neutral
Formula: C10H11O3S-
SMILES:   s1c(C)c(cc1C)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C10H12O3S/c1-6-5-8(7(2)14-6)9(11)3-4-10(12)13/h5H,3-4H2,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.99045  SlogP: 1.07774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326669  Sterimol/B1: 2.37614  Sterimol/B2: 2.37817  Sterimol/B3: 2.41904
  Sterimol/B4: 6.9402  Sterimol/L: 12.8573 
 
 Surface and Volume Properties
  Accessible surface: 417.008  Positive charged surface: 212.04  Negative charged surface: 204.968  Volume: 194.75
  Hydrophobic surface: 295.304  Hydrophilic surface: 121.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01243411
ENAMINE-ZINC01692671