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ASINEX-ZINC00780266

 MMsINC code: MMs00160191
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SC(C(=O)Nc1ccc(OCC)cc1)C
InChI:   InChI=1/C20H21N3O3S2/c1-4-26-16-8-5-14(6-9-16)22-19(25)12(2)27-20-23-17-10-7-15(21-13(3)24)11-18(17)28-20/h5-12H,4H2,1-3H3,(H,21,24)(H,22,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.60381  SlogP: 4.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150799  Sterimol/B1: 3.33865  Sterimol/B2: 3.37525  Sterimol/B3: 3.55572
  Sterimol/B4: 4.85976  Sterimol/L: 24.4516 
 
 Surface and Volume Properties
  Accessible surface: 704.415  Positive charged surface: 402.068  Negative charged surface: 302.347  Volume: 378.125
  Hydrophobic surface: 519.563  Hydrophilic surface: 184.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.