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ASINEX-ZINC00784838

 MMsINC code: MMs00163377
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2N=C(SCC(=O)Nc3ccc(OCC)cc3)N(CC=C)C(=O)c2cc1C
InChI:   InChI=1/C20H21N3O3S2/c1-4-10-23-19(25)16-11-13(3)28-18(16)22-20(23)27-12-17(24)21-14-6-8-15(9-7-14)26-5-2/h4,6-9,11H,1,5,10,12H2,2-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=66.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.28195  SlogP: 4.45642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190375  Sterimol/B1: 3.33838  Sterimol/B2: 3.43642  Sterimol/B3: 6.12363
  Sterimol/B4: 6.50805  Sterimol/L: 21.8775 
 
 Surface and Volume Properties
  Accessible surface: 718.267  Positive charged surface: 424.293  Negative charged surface: 293.974  Volume: 379.875
  Hydrophobic surface: 528.033  Hydrophilic surface: 190.234
 
 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.