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ANALYTICONDISCOVERY-ZINC04270950

 MMsINC code: MMs00035218
Type: Neutral
Formula: C20H20N4O4S2
SMILES:   s1cccc1S(=O)(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20N4O4S2/c25-19-17-12-23(30(27,28)18-6-3-9-29-18)7-8-24(17)20(26)16(22-19)10-13-11-21-15-5-2-1-4-14(13)15/h1-6,9,11,16-17,21H,7-8,10,12H2,(H,22,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.536 g/mol  logS: -3.91955  SlogP: 1.17197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102679  Sterimol/B1: 3.16182  Sterimol/B2: 4.0569  Sterimol/B3: 4.40974
  Sterimol/B4: 7.22521  Sterimol/L: 16.2752 
 
 Surface and Volume Properties
  Accessible surface: 636.604  Positive charged surface: 346.599  Negative charged surface: 285.857  Volume: 376.75
  Hydrophobic surface: 466.61  Hydrophilic surface: 169.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.