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PUBCHEM-ZINC06021137

 MMsINC code: MMs03496376
Type: Ionized
Formula: C21H28NOS+
SMILES:   S1CCc2cc(ccc12)C(O)C([NH2+]CCCCc1ccccc1)C
InChI:   InChI=1/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/p+1/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.527 g/mol  logS: -4.97729  SlogP: 3.43844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366049  Sterimol/B1: 2.19546  Sterimol/B2: 3.02841  Sterimol/B3: 4.70915
  Sterimol/B4: 5.3728  Sterimol/L: 21.2898 
 
 Surface and Volume Properties
  Accessible surface: 660.316  Positive charged surface: 447.289  Negative charged surface: 213.027  Volume: 363.875
  Hydrophobic surface: 544.79  Hydrophilic surface: 115.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03496375
PUBCHEM-ZINC06021137