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PUBCHEM-ZINC05284428

 MMsINC code: MMs03232441
Type: Neutral
Formula: C19H16N4O2S2
SMILES:   s1c2c(nc1C(NC(=O)c1ccc(cc1)C(=O)N)(C)C)cc1scnc1c2
InChI:   InChI=1/C19H16N4O2S2/c1-19(2,23-17(25)11-5-3-10(4-6-11)16(20)24)18-22-13-8-14-12(21-9-26-14)7-15(13)27-18/h3-9H,1-2H3,(H2,20,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=79.8167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -5.40749  SlogP: 3.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205395  Sterimol/B1: 2.13297  Sterimol/B2: 2.37458  Sterimol/B3: 4.87465
  Sterimol/B4: 7.62444  Sterimol/L: 19.7484 
 
 Surface and Volume Properties
  Accessible surface: 623.092  Positive charged surface: 334.399  Negative charged surface: 288.692  Volume: 347.875
  Hydrophobic surface: 399.902  Hydrophilic surface: 223.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.