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ASINEX-ZINC03635883

 MMsINC code: MMs00289261
Type: Neutral
Formula: C19H18N2O4S
SMILES:   S1C(N(CC(O)=O)c2ccc(cc2)C)C(=O)N(c2ccc(cc2)C)C1=O
InChI:   InChI=1/C19H18N2O4S/c1-12-3-7-14(8-4-12)20(11-16(22)23)18-17(24)21(19(25)26-18)15-9-5-13(2)6-10-15/h3-10,18H,11H2,1-2H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -5.61113  SlogP: 3.42054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622549  Sterimol/B1: 2.54316  Sterimol/B2: 3.21155  Sterimol/B3: 5.67744
  Sterimol/B4: 7.22532  Sterimol/L: 17.9335 
 
 Surface and Volume Properties
  Accessible surface: 596.09  Positive charged surface: 310.302  Negative charged surface: 285.788  Volume: 335.125
  Hydrophobic surface: 414.083  Hydrophilic surface: 182.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00289262
ASINEX-ZINC03635883