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PUBCHEM-ZINC02861141

 MMsINC code: MMs02944138
Type: Neutral
Formula: C21H16N4O4S2
SMILES:   s1c(-c2nc(sc2)Nc2cc(C(O)=O)c(O)cc2)c(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H16N4O4S2/c1-11-17(31-21(22-11)25-18(27)12-5-3-2-4-6-12)15-10-30-20(24-15)23-13-7-8-16(26)14(9-13)19(28)29/h2-10,26H,1H3,(H,23,24)(H,28,29)(H,22,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.515 g/mol  logS: -6.20275  SlogP: 4.97472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00895186  Sterimol/B1: 2.25674  Sterimol/B2: 2.44045  Sterimol/B3: 3.49801
  Sterimol/B4: 6.2479  Sterimol/L: 23.79 
 
 Surface and Volume Properties
  Accessible surface: 704.406  Positive charged surface: 383.556  Negative charged surface: 320.85  Volume: 385.125
  Hydrophobic surface: 470.054  Hydrophilic surface: 234.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02944139
PUBCHEM-ZINC02861141