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IFLAB-ZINC02709361

 MMsINC code: MMs01997921
Type: Neutral
Formula: C21H17N5O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc
1
InChI:   InChI=1/C21H17N5O5S/c1-13-10-11-22-21(23-13)25-32(30,31)15-8-6-14(7-9-15)24-18(27)12-26-19(28)16-4-2-3-5-17(16)20(26)29/h2-11H,12H2,1H3,(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)=33.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.463 g/mol  logS: -5.41099  SlogP: 1.82052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068566  Sterimol/B1: 2.42153  Sterimol/B2: 2.80564  Sterimol/B3: 6.17275
  Sterimol/B4: 7.01467  Sterimol/L: 20.9167 
 
 Surface and Volume Properties
  Accessible surface: 700.739  Positive charged surface: 391.241  Negative charged surface: 309.497  Volume: 384.25
  Hydrophobic surface: 472.492  Hydrophilic surface: 228.247
 
 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.