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IBS-ZINC02384570

 MMsINC code: MMs01848377
Type: Neutral
Formula: C20H19N5O5S2
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H19N5O5S2/c1-29-15-7-3-13(4-8-15)19(26)24-20(31)23-14-5-9-16(10-6-14)32(27,28)25-17-11-18(30-2)22-12-21-17/h3-12H,1-2H3,(H,21,22,25)(H2,23,24,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.534 g/mol  logS: -6.10634  SlogP: 2.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229056  Sterimol/B1: 3.14149  Sterimol/B2: 3.25052  Sterimol/B3: 3.67963
  Sterimol/B4: 8.35171  Sterimol/L: 22.0838 
 
 Surface and Volume Properties
  Accessible surface: 727.052  Positive charged surface: 452.082  Negative charged surface: 274.97  Volume: 400.625
  Hydrophobic surface: 465.516  Hydrophilic surface: 261.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.