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MAYBRIDGE-ZINC04362498

 MMsINC code: MMs02170853
Type: Neutral
Formula: C20H20N4O4S
SMILES:   s1cccc1C(O\N=C(\N)/C1=CN(C(C)C)C(=O)N(Cc2ccccc2)C1=O)=O
InChI:   InChI=1/C20H20N4O4S/c1-13(2)23-12-15(17(21)22-28-19(26)16-9-6-10-29-16)18(25)24(20(23)27)11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3,(H2,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -5.00944  SlogP: 3.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677868  Sterimol/B1: 2.1483  Sterimol/B2: 3.20717  Sterimol/B3: 5.34206
  Sterimol/B4: 9.6832  Sterimol/L: 17.0634 
 
 Surface and Volume Properties
  Accessible surface: 671.419  Positive charged surface: 371.362  Negative charged surface: 300.056  Volume: 375.125
  Hydrophobic surface: 485.735  Hydrophilic surface: 185.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.