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PUBCHEM-ZINC02853364

 MMsINC code: MMs02939716
Type: Neutral
Formula: C21H19N5O2S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)Nc2nn(cc2)Cc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C21H19N5O2S2/c22-30(27,28)18-10-8-17(9-11-18)23-21(29)24-20-12-13-26(25-20)14-16-6-3-5-15-4-1-2-7-19(15)16/h1-13H,14H2,(H2,22,27,28)(H2,23,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.548 g/mol  logS: -6.98239  SlogP: 3.8073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721436  Sterimol/B1: 2.66087  Sterimol/B2: 3.05787  Sterimol/B3: 4.95474
  Sterimol/B4: 9.39641  Sterimol/L: 16.5762 
 
 Surface and Volume Properties
  Accessible surface: 657.012  Positive charged surface: 368.583  Negative charged surface: 282.208  Volume: 387.125
  Hydrophobic surface: 423.249  Hydrophilic surface: 233.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02939717
PUBCHEM-ZINC02853364