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KEYORGANICS-ZINC01404371

 MMsINC code: MMs02108662
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(Cc1nc(nc(N2CCOCC2)c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H21N3O3S/c25-28(26,19-9-5-2-6-10-19)16-18-15-20(24-11-13-27-14-12-24)23-21(22-18)17-7-3-1-4-8-17/h1-10,15H,11-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.56506  SlogP: 3.2205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291439  Sterimol/B1: 2.44668  Sterimol/B2: 3.11124  Sterimol/B3: 3.17943
  Sterimol/B4: 11.6133  Sterimol/L: 16.9655 
 
 Surface and Volume Properties
  Accessible surface: 652.602  Positive charged surface: 405.163  Negative charged surface: 241.904  Volume: 366.75
  Hydrophobic surface: 562.529  Hydrophilic surface: 90.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.