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PUBCHEM-ZINC02858139

 MMsINC code: MMs02942405
Type: Neutral
Formula: C14H21N5O2S3
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)NNC(=S)NC2CCCCC2)cc1
InChI:   InChI=1/C14H21N5O2S3/c15-24(20,21)12-8-6-11(7-9-12)17-14(23)19-18-13(22)16-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,15,20,21)(H2,16,18,22)(H2,17,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.553 g/mol  logS: -5.32179  SlogP: 1.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364494  Sterimol/B1: 3.43189  Sterimol/B2: 3.55721  Sterimol/B3: 3.99557
  Sterimol/B4: 5.9183  Sterimol/L: 20.2014 
 
 Surface and Volume Properties
  Accessible surface: 632.057  Positive charged surface: 347.243  Negative charged surface: 284.814  Volume: 329.875
  Hydrophobic surface: 324.092  Hydrophilic surface: 307.965
 
 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


MMs02942406
PUBCHEM-ZINC02858139