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CHEMDIV-ZINC02722863

 MMsINC code: MMs00886743
Type: Neutral
Formula: C15H13N3O4S
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)NCC(OCC)=O
InChI:   InChI=1/C15H13N3O4S/c1-2-22-12(19)8-16-13(20)10-7-9-14(23-10)17-11-5-3-4-6-18(11)15(9)21/h3-7H,2,8H2,1H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -4.01213  SlogP: 1.6103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0046515  Sterimol/B1: 2.37498  Sterimol/B2: 2.37503  Sterimol/B3: 4.02038
  Sterimol/B4: 4.71045  Sterimol/L: 20.1077 
 
 Surface and Volume Properties
  Accessible surface: 566.22  Positive charged surface: 310.071  Negative charged surface: 256.148  Volume: 287.625
  Hydrophobic surface: 386.444  Hydrophilic surface: 179.776
 
 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.