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ENAMINE-ZINC00632005

MMsINC code: MMs01234430

Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2CCCc2c2c1nc(nc2NCCc1cc2OCOc2cc1)C
InChI:   InChI=1/C19H19N3O2S/c1-11-21-18(17-13-3-2-4-16(13)25-19(17)22-11)20-8-7-12-5-6-14-15(9-12)24-10-23-14/h5-6,9H,2-4,7-8,10H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.01074  SlogP: 3.87163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534561  Sterimol/B1: 2.13375  Sterimol/B2: 3.52308  Sterimol/B3: 4.06882
  Sterimol/B4: 9.87919  Sterimol/L: 17.6026 
 
 Surface and Volume Properties
  Accessible surface: 613.166  Positive charged surface: 414.385  Negative charged surface: 193.745  Volume: 330.5
  Hydrophobic surface: 506.656  Hydrophilic surface: 106.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.