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ASINEX-ZINC00114868

 MMsINC code: MMs00077089
Type: Neutral
Formula: C13H17NO2S
SMILES:   S1CC(NC1c1ccc(cc1)C(C)C)C(O)=O
InChI:   InChI=1/C13H17NO2S/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-17-12)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3,(H,15,16)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -3.64703  SlogP: 2.6937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848392  Sterimol/B1: 2.47196  Sterimol/B2: 2.50127  Sterimol/B3: 4.84041
  Sterimol/B4: 5.60525  Sterimol/L: 14.5473 
 
 Surface and Volume Properties
  Accessible surface: 478.973  Positive charged surface: 289.639  Negative charged surface: 189.334  Volume: 244.875
  Hydrophobic surface: 289.873  Hydrophilic surface: 189.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00077090
ASINEX-ZINC00114868