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PUBCHEM-ZINC02854712

 MMsINC code: MMs02940456
Type: Neutral
Formula: C19H23N5O2S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCC=2CCCCC=2)cc1
InChI:   InChI=1/C19H23N5O2S2/c25-28(26,24-18-20-12-4-13-21-18)17-9-7-16(8-10-17)23-19(27)22-14-11-15-5-2-1-3-6-15/h4-5,7-10,12-13H,1-3,6,11,14H2,(H,20,21,24)(H2,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.558 g/mol  logS: -5.77862  SlogP: 3.4543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339349  Sterimol/B1: 2.48717  Sterimol/B2: 2.90979  Sterimol/B3: 4.68023
  Sterimol/B4: 7.31224  Sterimol/L: 21.4023 
 
 Surface and Volume Properties
  Accessible surface: 686.7  Positive charged surface: 450.704  Negative charged surface: 235.996  Volume: 376.125
  Hydrophobic surface: 470.889  Hydrophilic surface: 215.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.