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ENAMINE-ZINC06553214

 MMsINC code: MMs01672959
Type: Ionized
Formula: C23H23N4OS+
SMILES:   s1cccc1C([NH+](C)C)CNC(=O)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C23H22N4OS/c1-27(2)21(22-8-5-13-29-22)15-25-23(28)18-14-20(16-9-11-24-12-10-16)26-19-7-4-3-6-17(18)19/h3-14,21H,15H2,1-2H3,(H,25,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.53 g/mol  logS: -4.70466  SlogP: 3.0694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702086  Sterimol/B1: 2.38394  Sterimol/B2: 5.9807  Sterimol/B3: 5.99376
  Sterimol/B4: 7.24872  Sterimol/L: 18.3601 
 
 Surface and Volume Properties
  Accessible surface: 679.646  Positive charged surface: 444.127  Negative charged surface: 226.819  Volume: 397.25
  Hydrophobic surface: 578.329  Hydrophilic surface: 101.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01672958
ENAMINE-ZINC06553214