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ENAMINE-ZINC06508986

MMsINC code: MMs01665337

Type: Tautomer
Formula: C17H28N4O3S
SMILES:   S(=O)(=O)(NNC(=O)CCN1CCN(CC1)Cc1ccccc1)CCC
InChI:   InChI=1/C17H28N4O3S/c1-2-14-25(23,24)19-18-17(22)8-9-20-10-12-21(13-11-20)15-16-6-4-3-5-7-16/h3-7,19H,2,8-15H2,1H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.502 g/mol  logS: -2.08955  SlogP: 0.8213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455901  Sterimol/B1: 2.76861  Sterimol/B2: 3.09538  Sterimol/B3: 4.77449
  Sterimol/B4: 7.16048  Sterimol/L: 20.0159 
 
 Surface and Volume Properties
  Accessible surface: 672.725  Positive charged surface: 465.275  Negative charged surface: 207.451  Volume: 352.5
  Hydrophobic surface: 506.714  Hydrophilic surface: 166.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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MMs01665336
ENAMINE-ZINC06508986