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ENAMINE-ZINC03426499

 MMsINC code: MMs01434801
Type: Tautomer
Formula: C21H28N4O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(nc1)N1CCN(CC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H28N4O3S/c1-4-25(5-2)29(27,28)20-10-11-21(22-16-20)24-14-12-23(13-15-24)19-8-6-18(7-9-19)17(3)26/h6-11,16H,4-5,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -3.11625  SlogP: 2.6413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463565  Sterimol/B1: 2.40214  Sterimol/B2: 3.35513  Sterimol/B3: 4.59201
  Sterimol/B4: 6.39211  Sterimol/L: 21.5716 
 
 Surface and Volume Properties
  Accessible surface: 682.208  Positive charged surface: 447.111  Negative charged surface: 235.098  Volume: 394
  Hydrophobic surface: 515.26  Hydrophilic surface: 166.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01434800
ENAMINE-ZINC03426499