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ASINEX-ZINC00114868

 MMsINC code: MMs00077090
Type: Ionized
Formula: C13H16NO2S-
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)/p-1/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -3.90748  SlogP: 1.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853414  Sterimol/B1: 2.48365  Sterimol/B2: 3.00337  Sterimol/B3: 5.0111
  Sterimol/B4: 5.24746  Sterimol/L: 14.7773 
 
 Surface and Volume Properties
  Accessible surface: 472.889  Positive charged surface: 267.428  Negative charged surface: 205.461  Volume: 243.5
  Hydrophobic surface: 297.698  Hydrophilic surface: 175.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00077089
ASINEX-ZINC00114868