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PUBCHEM-ZINC06025271

 MMsINC code: MMs03500263
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(=O)(=O)(NC(=O)N(Cc1cccnc1)CCCn1ccnc1)c1ccc(cc1)C
InChI:   InChI=1/C20H23N5O3S/c1-17-5-7-19(8-6-17)29(27,28)23-20(26)25(15-18-4-2-9-21-14-18)12-3-11-24-13-10-22-16-24/h2,4-10,13-14,16H,3,11-12,15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.12529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -3.02331  SlogP: 3.11012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130621  Sterimol/B1: 2.34863  Sterimol/B2: 2.81212  Sterimol/B3: 7.29969
  Sterimol/B4: 8.79831  Sterimol/L: 17.8209 
 
 Surface and Volume Properties
  Accessible surface: 680.466  Positive charged surface: 444.317  Negative charged surface: 236.149  Volume: 381.875
  Hydrophobic surface: 542.176  Hydrophilic surface: 138.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.