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ENAMINE-ZINC03565713

 MMsINC code: MMs01511238
Type: Neutral
Formula: C17H20N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C17H20N2O3S/c1-12-9-13(2)11-15(10-12)17(20)19-8-7-14-3-5-16(6-4-14)23(18,21)22/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)(H2,18,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -4.53483  SlogP: 1.92331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307586  Sterimol/B1: 2.05125  Sterimol/B2: 3.61732  Sterimol/B3: 3.61772
  Sterimol/B4: 7.18354  Sterimol/L: 19.4642 
 
 Surface and Volume Properties
  Accessible surface: 608.011  Positive charged surface: 345.547  Negative charged surface: 262.464  Volume: 311.625
  Hydrophobic surface: 434.262  Hydrophilic surface: 173.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01511239
ENAMINE-ZINC03565713