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ENAMINE-ZINC05851960

 MMsINC code: MMs01642528
Type: Neutral
Formula: C19H21N3O2S
SMILES:   S(Cc1cc(OC)ccc1)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C19H21N3O2S/c1-4-22-18(15-8-10-16(23-2)11-9-15)20-21-19(22)25-13-14-6-5-7-17(12-14)24-3/h5-12H,4,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -6.38206  SlogP: 4.8073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394061  Sterimol/B1: 2.44531  Sterimol/B2: 3.64745  Sterimol/B3: 4.51596
  Sterimol/B4: 6.88193  Sterimol/L: 21.1095 
 
 Surface and Volume Properties
  Accessible surface: 627.388  Positive charged surface: 424.444  Negative charged surface: 202.944  Volume: 343.25
  Hydrophobic surface: 520.576  Hydrophilic surface: 106.812
 
 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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Ions/Tautomers related molecules: no related molecules available.