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OTAVA-ZINC05410772

 MMsINC code: MMs02596366
Type: Ionized
Formula: C12H14NO3S-
SMILES:   s1c2CC(CCc2c(C(=O)[O-])c1NC(=O)C)C
InChI:   InChI=1/C12H15NO3S/c1-6-3-4-8-9(5-6)17-11(13-7(2)14)10(8)12(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)/p-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -3.39322  SlogP: 1.19474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297419  Sterimol/B1: 2.85715  Sterimol/B2: 2.99293  Sterimol/B3: 3.09637
  Sterimol/B4: 6.17724  Sterimol/L: 14.3272 
 
 Surface and Volume Properties
  Accessible surface: 448.174  Positive charged surface: 276.095  Negative charged surface: 172.079  Volume: 230
  Hydrophobic surface: 307.222  Hydrophilic surface: 140.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02596365
OTAVA-ZINC05410772