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ENAMINE-ZINC06085948

 MMsINC code: MMs01654933
Type: Ionized
Formula: C18H25N4O2S+
SMILES:   s1cccc1C([NH+](C)C)CNC(=O)C(NC(=O)N)Cc1ccccc1
InChI:   InChI=1/C18H24N4O2S/c1-22(2)15(16-9-6-10-25-16)12-20-17(23)14(21-18(19)24)11-13-7-4-3-5-8-13/h3-10,14-15H,11-12H2,1-2H3,(H,20,23)(H3,19,21,24)/p+1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.77612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -3.16033  SlogP: 0.42497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104325  Sterimol/B1: 2.33041  Sterimol/B2: 4.09869  Sterimol/B3: 4.22702
  Sterimol/B4: 8.30747  Sterimol/L: 17.6969 
 
 Surface and Volume Properties
  Accessible surface: 624.339  Positive charged surface: 417.852  Negative charged surface: 206.487  Volume: 357.75
  Hydrophobic surface: 461.816  Hydrophilic surface: 162.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs01654932
ENAMINE-ZINC06085948