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OTAVA-ZINC01987196

 MMsINC code: MMs02578243
Type: Neutral
Formula: C12H15NO3S
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)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -3.13277  SlogP: 2.52944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412435  Sterimol/B1: 2.74455  Sterimol/B2: 3.01417  Sterimol/B3: 3.19957
  Sterimol/B4: 6.21751  Sterimol/L: 14.0767 
 
 Surface and Volume Properties
  Accessible surface: 457.221  Positive charged surface: 291.677  Negative charged surface: 165.544  Volume: 231
  Hydrophobic surface: 307.395  Hydrophilic surface: 149.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02578244
OTAVA-ZINC01987196