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PUBCHEM-ZINC05619015

 MMsINC code: MMs03326338
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(C(C(=O)NCc1cc2OCOc2cc1)C)c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C21H21N3O3S/c1-3-10-24-17-7-5-4-6-16(17)23-21(24)28-14(2)20(25)22-12-15-8-9-18-19(11-15)27-13-26-18/h3-9,11,14H,1,10,12-13H2,2H3,(H,22,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -6.04074  SlogP: 4.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512048  Sterimol/B1: 2.4639  Sterimol/B2: 5.09513  Sterimol/B3: 5.80099
  Sterimol/B4: 6.25055  Sterimol/L: 19.7212 
 
 Surface and Volume Properties
  Accessible surface: 685.857  Positive charged surface: 419.309  Negative charged surface: 266.548  Volume: 368.625
  Hydrophobic surface: 473.497  Hydrophilic surface: 212.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.