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PUBCHEM-ZINC06158715

 MMsINC code: MMs03569803
Type: Neutral
Formula: C23H29N3O3S
SMILES:   S(CC(NC(=O)C)C(=O)N1CCN(CC1)Cc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H29N3O3S/c1-18(27)24-22(17-30-21-10-8-20(29-2)9-11-21)23(28)26-14-12-25(13-15-26)16-19-6-4-3-5-7-19/h3-11,22H,12-17H2,1-2H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -4.5178  SlogP: 2.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10731  Sterimol/B1: 2.2746  Sterimol/B2: 4.05866  Sterimol/B3: 4.63031
  Sterimol/B4: 11.4918  Sterimol/L: 16.5678 
 
 Surface and Volume Properties
  Accessible surface: 735.239  Positive charged surface: 499.32  Negative charged surface: 235.919  Volume: 418.125
  Hydrophobic surface: 632.588  Hydrophilic surface: 102.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03569804
PUBCHEM-ZINC06158715