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ASINEX-ZINC01884469

 MMsINC code: MMs00259447
Type: Neutral
Formula: C14H15N5O4S
SMILES:   S(=O)(=O)(NNC(=O)C(=O)NNc1ccccc1)c1ccc(N)cc1
InChI:   InChI=1/C14H15N5O4S/c15-10-6-8-12(9-7-10)24(22,23)19-18-14(21)13(20)17-16-11-4-2-1-3-5-11/h1-9,16,19H,15H2,(H,17,20)(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.371 g/mol  logS: -3.20459  SlogP: -0.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197481  Sterimol/B1: 2.97398  Sterimol/B2: 3.7193  Sterimol/B3: 4.39706
  Sterimol/B4: 5.41201  Sterimol/L: 18.7198 
 
 Surface and Volume Properties
  Accessible surface: 586.571  Positive charged surface: 302.565  Negative charged surface: 284.006  Volume: 296
  Hydrophobic surface: 328.593  Hydrophilic surface: 257.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.