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PUBCHEM-ZINC05591580

 MMsINC code: MMs03316122
Type: Neutral
Formula: C21H28N2OS
SMILES:   S(C(C(=O)NCCCN(CC)CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H28N2OS/c1-3-23(4-2)17-11-16-22-21(24)20(18-12-7-5-8-13-18)25-19-14-9-6-10-15-19/h5-10,12-15,20H,3-4,11,16-17H2,1-2H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.534 g/mol  logS: -5.10083  SlogP: 4.4636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071358  Sterimol/B1: 2.7054  Sterimol/B2: 4.62791  Sterimol/B3: 5.96239
  Sterimol/B4: 8.50289  Sterimol/L: 15.7226 
 
 Surface and Volume Properties
  Accessible surface: 685.454  Positive charged surface: 435.37  Negative charged surface: 250.084  Volume: 372.375
  Hydrophobic surface: 591.017  Hydrophilic surface: 94.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03316123
PUBCHEM-ZINC05591580