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PUBCHEM-ZINC00942861

 MMsINC code: MMs02743966
Type: Neutral
Formula: C21H17N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C21H17N5O5S/c27-18(10-13-26-19(28)16-4-1-2-5-17(16)20(26)29)24-14-6-8-15(9-7-14)32(30,31)25-21-22-11-3-12-23-21/h1-9,11-12H,10,13H2,(H,24,27)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.463 g/mol  logS: -4.97952  SlogP: 1.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387061  Sterimol/B1: 3.38705  Sterimol/B2: 4.0904  Sterimol/B3: 4.55593
  Sterimol/B4: 6.38207  Sterimol/L: 21.6213 
 
 Surface and Volume Properties
  Accessible surface: 697.051  Positive charged surface: 398.16  Negative charged surface: 298.891  Volume: 382.875
  Hydrophobic surface: 466.59  Hydrophilic surface: 230.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.