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NANOSIN-ZINC01514363

 MMsINC code: MMs02198172
Type: Neutral
Formula: C20H22N4O4S2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C20H22N4O4S2/c1-4-24(5-2)30(27,28)16-9-6-14(7-10-16)19(26)23-20-22-17-11-8-15(21-13(3)25)12-18(17)29-20/h6-12H,4-5H2,1-3H3,(H,21,25)(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.552 g/mol  logS: -5.41915  SlogP: 3.5375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234713  Sterimol/B1: 2.34034  Sterimol/B2: 2.51108  Sterimol/B3: 5.42299
  Sterimol/B4: 6.37792  Sterimol/L: 22.9244 
 
 Surface and Volume Properties
  Accessible surface: 704.727  Positive charged surface: 393.071  Negative charged surface: 311.657  Volume: 394.875
  Hydrophobic surface: 490.287  Hydrophilic surface: 214.44
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.