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PUBCHEM-ZINC03870429

 MMsINC code: MMs03079589
Type: Ionized
Formula: C14H16N3O5S3-
SMILES:   s1c2S(=O)(=O)N(CC(NC)c2cc1S(=O)([O-])=[NH])c1cc(OC)ccc1
InChI:   InChI=1/C14H16N3O5S3/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,(H-,15,18,19)/q-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=70.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.496 g/mol  logS: -3.58929  SlogP: 1.2932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124817  Sterimol/B1: 2.36916  Sterimol/B2: 3.11291  Sterimol/B3: 5.98373
  Sterimol/B4: 8.31744  Sterimol/L: 17.3188 
 
 Surface and Volume Properties
  Accessible surface: 587.063  Positive charged surface: 318.572  Negative charged surface: 268.492  Volume: 319.75
  Hydrophobic surface: 383.286  Hydrophilic surface: 203.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03079588
PUBCHEM-ZINC03870429