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PUBCHEM-ZINC00983639

 MMsINC code: MMs02749258
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)NCc1cccnc1
InChI:   InChI=1/C23H25N3O3S/c1-18(21-7-3-2-4-8-21)26-30(28,29)22-12-9-19(10-13-22)11-14-23(27)25-17-20-6-5-15-24-16-20/h2-10,12-13,15-16,18,26H,11,14,17H2,1H3,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -3.91725  SlogP: 3.73197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345211  Sterimol/B1: 2.88153  Sterimol/B2: 3.84111  Sterimol/B3: 4.70659
  Sterimol/B4: 5.78389  Sterimol/L: 23.9921 
 
 Surface and Volume Properties
  Accessible surface: 734.89  Positive charged surface: 442.567  Negative charged surface: 292.324  Volume: 403.75
  Hydrophobic surface: 573.908  Hydrophilic surface: 160.982
 
 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: no related molecules available.