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PUBCHEM-ZINC02847116

 MMsINC code: MMs02936795
Type: Neutral
Formula: C20H20N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)CCC)cc2)cc1
InChI:   InChI=1/C20H20N4O4S2/c1-2-3-18(25)22-15-6-4-14(5-7-15)19(26)23-16-8-10-17(11-9-16)30(27,28)24-20-21-12-13-29-20/h4-13H,2-3H2,1H3,(H,21,24)(H,22,25)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.536 g/mol  logS: -5.41452  SlogP: 3.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201424  Sterimol/B1: 3.57161  Sterimol/B2: 3.60133  Sterimol/B3: 4.12991
  Sterimol/B4: 6.84896  Sterimol/L: 21.2746 
 
 Surface and Volume Properties
  Accessible surface: 706.345  Positive charged surface: 406.313  Negative charged surface: 300.032  Volume: 383.75
  Hydrophobic surface: 490.332  Hydrophilic surface: 216.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.