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PUBCHEM-ZINC03870430

 MMsINC code: MMs03079590
Type: Neutral
Formula: C14H17N3O5S3
SMILES:   s1c2S(=O)(=O)N(CC(NC)c2cc1S(=O)(=O)N)c1cc(OC)ccc1
InChI:   InChI=1/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.504 g/mol  logS: -3.5649  SlogP: 0.969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822107  Sterimol/B1: 2.31899  Sterimol/B2: 4.12503  Sterimol/B3: 4.16455
  Sterimol/B4: 8.20992  Sterimol/L: 17.2386 
 
 Surface and Volume Properties
  Accessible surface: 591.036  Positive charged surface: 332.736  Negative charged surface: 258.3  Volume: 322
  Hydrophobic surface: 367.426  Hydrophilic surface: 223.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03079591
PUBCHEM-ZINC03870430