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ENAMINE-ZINC06085943

 MMsINC code: MMs01654929
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1cccc1C(N(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)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -3.18472  SlogP: 1.84207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059857  Sterimol/B1: 2.64039  Sterimol/B2: 3.58261  Sterimol/B3: 3.69705
  Sterimol/B4: 8.1288  Sterimol/L: 17.4136 
 
 Surface and Volume Properties
  Accessible surface: 617.105  Positive charged surface: 410.826  Negative charged surface: 206.28  Volume: 347.5
  Hydrophobic surface: 481.46  Hydrophilic surface: 135.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01654930
ENAMINE-ZINC06085943