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PUBCHEM-ZINC00987653

 MMsINC code: MMs02750252
Type: Neutral
Formula: C18H22N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(Oc1ccccc1)CC
InChI:   InChI=1/C18H22N2O4S/c1-2-17(24-15-6-4-3-5-7-15)18(21)20-13-12-14-8-10-16(11-9-14)25(19,22)23/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H2,19,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -4.19279  SlogP: 1.85027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412373  Sterimol/B1: 2.56416  Sterimol/B2: 3.7017  Sterimol/B3: 4.0497
  Sterimol/B4: 6.32779  Sterimol/L: 20.6761 
 
 Surface and Volume Properties
  Accessible surface: 644.411  Positive charged surface: 370.037  Negative charged surface: 274.375  Volume: 335.875
  Hydrophobic surface: 446.232  Hydrophilic surface: 198.179
 
 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


MMs02750253
PUBCHEM-ZINC00987653