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PUBCHEM-ZINC02002750

 MMsINC code: MMs02844550
Type: Ionized
Formula: C22H27N2O2S+
SMILES:   S1c2c(cc(cc2)COC(=O)C)C([NH+]2CCN(CC2)C)Cc2c1cccc2
InChI:   InChI=1/C22H26N2O2S/c1-16(25)26-15-17-7-8-22-19(13-17)20(24-11-9-23(2)10-12-24)14-18-5-3-4-6-21(18)27-22/h3-8,13,20H,9-12,14-15H2,1-2H3/p+1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=97.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.536 g/mol  logS: -4.69689  SlogP: 2.69027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188218  Sterimol/B1: 2.83931  Sterimol/B2: 3.73513  Sterimol/B3: 5.67085
  Sterimol/B4: 9.97572  Sterimol/L: 15.4365 
 
 Surface and Volume Properties
  Accessible surface: 663.774  Positive charged surface: 458.479  Negative charged surface: 205.295  Volume: 382.375
  Hydrophobic surface: 571.713  Hydrophilic surface: 92.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02844549
PUBCHEM-ZINC02002750