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MAYBRIDGE-ZINC04362848

 MMsINC code: MMs02171009
Type: Neutral
Formula: C17H14N4O4S
SMILES:   s1cccc1C(O\N=C(\N)/C1=CN(c2ccccc2)C(=O)N(C)C1=O)=O
InChI:   InChI=1/C17H14N4O4S/c1-20-15(22)12(10-21(17(20)24)11-6-3-2-4-7-11)14(18)19-25-16(23)13-8-5-9-26-13/h2-10H,1H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.389 g/mol  logS: -4.41098  SlogP: 2.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301061  Sterimol/B1: 1.969  Sterimol/B2: 3.62214  Sterimol/B3: 3.62389
  Sterimol/B4: 7.99537  Sterimol/L: 19.071 
 
 Surface and Volume Properties
  Accessible surface: 608.475  Positive charged surface: 336.823  Negative charged surface: 271.652  Volume: 322.875
  Hydrophobic surface: 449.137  Hydrophilic surface: 159.338
 
 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.