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PUBCHEM-ZINC02852528

 MMsINC code: MMs02939121
Type: Neutral
Formula: C19H23N7O2S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N(Cc2cn(nc2C)CC)C)cc1
InChI:   InChI=1/C19H23N7O2S2/c1-4-26-13-15(14(2)23-26)12-25(3)19(29)22-16-6-8-17(9-7-16)30(27,28)24-18-20-10-5-11-21-18/h5-11,13H,4,12H2,1-3H3,(H,22,29)(H,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.572 g/mol  logS: -4.68077  SlogP: 3.16382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842616  Sterimol/B1: 2.55347  Sterimol/B2: 3.72617  Sterimol/B3: 5.47322
  Sterimol/B4: 8.64315  Sterimol/L: 17.9942 
 
 Surface and Volume Properties
  Accessible surface: 697.052  Positive charged surface: 458.061  Negative charged surface: 238.991  Volume: 397.75
  Hydrophobic surface: 480.795  Hydrophilic surface: 216.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.