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CHEMSTAR-ZINC02987715

 MMsINC code: MMs01082612
Type: Neutral
Formula: C19H15N5O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CN2C=Nc3c(cccc3)C2=O)cc1
InChI:   InChI=1/C19H15N5O4S2/c25-17(11-24-12-21-16-4-2-1-3-15(16)18(24)26)22-13-5-7-14(8-6-13)30(27,28)23-19-20-9-10-29-19/h1-10,12H,11H2,(H,20,23)(H,22,25)

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Potential Energy
Epot(MMFF94)=65.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.492 g/mol  logS: -5.11138  SlogP: 2.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526121  Sterimol/B1: 2.85927  Sterimol/B2: 4.28809  Sterimol/B3: 4.98279
  Sterimol/B4: 5.36172  Sterimol/L: 20.2856 
 
 Surface and Volume Properties
  Accessible surface: 661.032  Positive charged surface: 367.365  Negative charged surface: 293.667  Volume: 366.75
  Hydrophobic surface: 440.188  Hydrophilic surface: 220.844
 
 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.