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CHEMBLOCK-ZINC00059002

 MMsINC code: MMs00491352
Type: Neutral
Formula: C12H15NO3S
SMILES:   S1CC(NC1c1cc(OC)c(cc1)C)C(O)=O
InChI:   InChI=1/C12H15NO3S/c1-7-3-4-8(5-10(7)16-2)11-13-9(6-17-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.35352  SlogP: 1.88732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659753  Sterimol/B1: 2.46504  Sterimol/B2: 3.30948  Sterimol/B3: 4.24928
  Sterimol/B4: 6.21498  Sterimol/L: 13.8111 
 
 Surface and Volume Properties
  Accessible surface: 470.962  Positive charged surface: 307.517  Negative charged surface: 163.445  Volume: 233.25
  Hydrophobic surface: 318.95  Hydrophilic surface: 152.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00491353
CHEMBLOCK-ZINC00059002