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NCID-ZINC01706918

 MMsINC code: MMs02335328
Type: Ionized
Formula: C28H17N4O3S4-
SMILES:   s1c2cc(ccc2nc1-c1cc(S(=O)(=O)[O-])c(N)cc1)-c1sc2cc(ccc2n1)-c
1sc2cc(ccc2n1)C
InChI:   InChI=1/C28H18N4O3S4/c1-14-2-7-19-22(10-14)36-26(30-19)15-4-8-20-23(11-15)37-27(31-20)16-5-9-21-24(12-16)38-28(32-21)17-3-6-18(29)25(13-17)39(33,34)35/h2-13H,29H2,1H3,(H,33,34,35)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.733 g/mol  logS: -11.8136  SlogP: 7.31142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00142963  Sterimol/B1: 3.01771  Sterimol/B2: 3.07645  Sterimol/B3: 4.48519
  Sterimol/B4: 4.62763  Sterimol/L: 28.447 
 
 Surface and Volume Properties
  Accessible surface: 850.002  Positive charged surface: 388.188  Negative charged surface: 461.814  Volume: 488.125
  Hydrophobic surface: 619.5  Hydrophilic surface: 230.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02335327
NCID-ZINC01706918