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PUBCHEM-ZINC01357090

 MMsINC code: MMs02799106
Type: Neutral
Formula: C21H25N5O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(OCC)cc1)C1CCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C21H25N5O3S/c1-2-29-20-11-7-17(8-12-20)15-26(19-5-3-4-6-19)30(27,28)21-13-9-18(10-14-21)25-16-22-23-24-25/h7-14,16,19H,2-6,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.529 g/mol  logS: -4.0683  SlogP: 3.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615946  Sterimol/B1: 2.47091  Sterimol/B2: 3.72839  Sterimol/B3: 3.97035
  Sterimol/B4: 7.8272  Sterimol/L: 20.4904 
 
 Surface and Volume Properties
  Accessible surface: 663.177  Positive charged surface: 369.268  Negative charged surface: 260.256  Volume: 391.5
  Hydrophobic surface: 535.012  Hydrophilic surface: 128.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.