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ASINEX-ZINC00040758

 MMsINC code: MMs00062627
Type: Neutral
Formula: C12H16N2O2S
SMILES:   S1CC(NC1c1ccc(N(C)C)cc1)C(O)=O
InChI:   InChI=1/C12H16N2O2S/c1-14(2)9-5-3-8(4-6-9)11-13-10(7-17-11)12(15)16/h3-6,10-11,13H,7H2,1-2H3,(H,15,16)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -2.07008  SlogP: 1.6363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445375  Sterimol/B1: 3.43054  Sterimol/B2: 3.70576  Sterimol/B3: 3.7084
  Sterimol/B4: 4.37975  Sterimol/L: 14.8741 
 
 Surface and Volume Properties
  Accessible surface: 470.049  Positive charged surface: 319.395  Negative charged surface: 150.654  Volume: 239.375
  Hydrophobic surface: 319.785  Hydrophilic surface: 150.264
 
 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


MMs00062628
ASINEX-ZINC00040758