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PUBCHEM-ZINC00422900

 MMsINC code: MMs02681086
Type: Neutral
Formula: C15H13N3O3S
SMILES:   s1c2c(N=C3N(C=CC=C3C(=O)N3CCOCC3)C2=O)cc1
InChI:   InChI=1/C15H13N3O3S/c19-14(17-5-7-21-8-6-17)10-2-1-4-18-13(10)16-11-3-9-22-12(11)15(18)20/h1-4,9H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -3.18701  SlogP: 1.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884662  Sterimol/B1: 2.52124  Sterimol/B2: 3.45603  Sterimol/B3: 4.40431
  Sterimol/B4: 7.91283  Sterimol/L: 14.2641 
 
 Surface and Volume Properties
  Accessible surface: 505.981  Positive charged surface: 293.04  Negative charged surface: 212.941  Volume: 272.25
  Hydrophobic surface: 412.624  Hydrophilic surface: 93.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.