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CHEMDIV-ZINC00425789

 MMsINC code: MMs00851271
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccccc3C)c2NC(=O)C)C1
InChI:   InChI=1/C14H15N3O3S/c1-9-5-3-4-6-13(9)17-14(15-10(2)18)11-7-21(19,20)8-12(11)16-17/h3-6H,7-8H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -2.58002  SlogP: 2.10032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890715  Sterimol/B1: 2.3687  Sterimol/B2: 2.50042  Sterimol/B3: 4.26026
  Sterimol/B4: 8.56194  Sterimol/L: 14.1422 
 
 Surface and Volume Properties
  Accessible surface: 507.361  Positive charged surface: 284.1  Negative charged surface: 223.261  Volume: 265.625
  Hydrophobic surface: 386.305  Hydrophilic surface: 121.056
 
 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.