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IFLAB-ZINC05043029

 MMsINC code: MMs02069737
Type: Ionized
Formula: C22H24N3O2S+
SMILES:   S1\C(=C/c2ccc(OCc3ccccc3)cc2)\C(=O)N=C1N1CC[NH+](CC1)C
InChI:   InChI=1/C22H23N3O2S/c1-24-11-13-25(14-12-24)22-23-21(26)20(28-22)15-17-7-9-19(10-8-17)27-16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1/b20-15+

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Potential Energy
Epot(MMFF94)=94.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.92006  SlogP: 2.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283764  Sterimol/B1: 2.86916  Sterimol/B2: 3.55161  Sterimol/B3: 4.79121
  Sterimol/B4: 6.45874  Sterimol/L: 22.3325 
 
 Surface and Volume Properties
  Accessible surface: 701.734  Positive charged surface: 484.582  Negative charged surface: 217.151  Volume: 386.75
  Hydrophobic surface: 546.432  Hydrophilic surface: 155.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02069736
IFLAB-ZINC05043029