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IFLAB-ZINC04942558

 MMsINC code: MMs02069663
Type: Ionized
Formula: C21H22N3O2S+
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N=C1N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C21H21N3O2S/c25-18-9-5-4-8-17(18)14-19-20(26)22-21(27-19)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14,25H,10-13,15H2/p+1/b19-14+

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Potential Energy
Epot(MMFF94)=81.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.50773  SlogP: 2.0296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051123  Sterimol/B1: 3.13583  Sterimol/B2: 3.46769  Sterimol/B3: 4.53639
  Sterimol/B4: 5.50201  Sterimol/L: 20.6004 
 
 Surface and Volume Properties
  Accessible surface: 654.794  Positive charged surface: 422.863  Negative charged surface: 231.931  Volume: 366.5
  Hydrophobic surface: 489.513  Hydrophilic surface: 165.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs02069662
IFLAB-ZINC04942558