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PUBCHEM-ZINC06380781

 MMsINC code: MMs03694758
Type: Neutral
Formula: C19H21N3O4S2
SMILES:   s1cc(nc1CSc1ncc(n1CC(O)c1ccccc1)CO)C(OCC)=O
InChI:   InChI=1/C19H21N3O4S2/c1-2-26-18(25)15-11-27-17(21-15)12-28-19-20-8-14(10-23)22(19)9-16(24)13-6-4-3-5-7-13/h3-8,11,16,23-24H,2,9-10,12H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -4.32676  SlogP: 3.9292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991776  Sterimol/B1: 2.01461  Sterimol/B2: 6.45363  Sterimol/B3: 6.59378
  Sterimol/B4: 8.13123  Sterimol/L: 17.4681 
 
 Surface and Volume Properties
  Accessible surface: 707.471  Positive charged surface: 433.605  Negative charged surface: 273.866  Volume: 376.75
  Hydrophobic surface: 502.931  Hydrophilic surface: 204.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.