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ENAMINE-ZINC03291807

 MMsINC code: MMs01353683
Type: Neutral
Formula: C20H18N4O3S4
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCSc2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C20H18N4O3S4/c25-18(6-3-12-29-20-23-16-4-1-2-5-17(16)30-20)22-14-7-9-15(10-8-14)31(26,27)24-19-21-11-13-28-19/h1-2,4-5,7-11,13H,3,6,12H2,(H,21,24)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.653 g/mol  logS: -6.90646  SlogP: 5.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143595  Sterimol/B1: 3.23735  Sterimol/B2: 3.86071  Sterimol/B3: 5.07021
  Sterimol/B4: 5.11872  Sterimol/L: 24.224 
 
 Surface and Volume Properties
  Accessible surface: 754.647  Positive charged surface: 394.474  Negative charged surface: 360.173  Volume: 407.625
  Hydrophobic surface: 523.677  Hydrophilic surface: 230.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.