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PUBCHEM-ZINC02924866

 MMsINC code: MMs02960544
Type: Neutral
Formula: C22H13N5O4S2
SMILES:   s1ccnc1NC(=O)c1ccc(N2C(=O)c3c(ccc(c3)C(=O)Nc3sccn3)C2=O)cc1
InChI:   InChI=1/C22H13N5O4S2/c28-17(25-21-23-7-9-32-21)12-1-4-14(5-2-12)27-19(30)15-6-3-13(11-16(15)20(27)31)18(29)26-22-24-8-10-33-22/h1-11H,(H,23,25,28)(H,24,26,29)

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Potential Energy
Epot(MMFF94)=117.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.509 g/mol  logS: -6.64131  SlogP: 3.9048  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.2482e-07  Sterimol/B1: 2.17875  Sterimol/B2: 2.19274  Sterimol/B3: 3.00064
  Sterimol/B4: 6.09576  Sterimol/L: 25.6179 
 
 Surface and Volume Properties
  Accessible surface: 701.894  Positive charged surface: 360.771  Negative charged surface: 341.123  Volume: 393.875
  Hydrophobic surface: 497.084  Hydrophilic surface: 204.81
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.