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CHEMDIV-ZINC06749357

 MMsINC code: MMs01012034
Type: Neutral
Formula: C15H16N4O4S2
SMILES:   S1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)Nc3n[nH]c(c3)C)ccc12
InChI:   InChI=1/C15H16N4O4S2/c1-9-6-13(19-18-9)17-14(20)4-5-25(22,23)10-2-3-12-11(7-10)16-15(21)8-24-12/h2-3,6-7H,4-5,8H2,1H3,(H,16,21)(H2,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.449 g/mol  logS: -3.83694  SlogP: 1.56482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533285  Sterimol/B1: 2.15272  Sterimol/B2: 3.94945  Sterimol/B3: 4.36668
  Sterimol/B4: 7.54087  Sterimol/L: 18.692 
 
 Surface and Volume Properties
  Accessible surface: 606.195  Positive charged surface: 339.779  Negative charged surface: 266.417  Volume: 314
  Hydrophobic surface: 312.677  Hydrophilic surface: 293.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.