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PUBCHEM-ZINC03870429

 MMsINC code: MMs03079588
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-/m1/s1

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Potential Energy
Epot(MMFF94)=83.3321 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: 0.0450562  Sterimol/B1: 2.26538  Sterimol/B2: 3.74035  Sterimol/B3: 3.87819
  Sterimol/B4: 8.30538  Sterimol/L: 17.5027 
 
 Surface and Volume Properties
  Accessible surface: 590.721  Positive charged surface: 327.86  Negative charged surface: 262.861  Volume: 319.5
  Hydrophobic surface: 374.614  Hydrophilic surface: 216.107
 
 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


MMs03079589
PUBCHEM-ZINC03870429