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CHEMDIV-ZINC04910933

 MMsINC code: MMs00964567
Type: Neutral
Formula: C20H22N4O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cccnc1)c1cc2CCC(=O)Nc2cc1
InChI:   InChI=1/C20H22N4O4S/c25-19-6-3-15-12-17(4-5-18(15)23-19)29(27,28)24-10-7-14(8-11-24)20(26)22-16-2-1-9-21-13-16/h1-2,4-5,9,12-14H,3,6-8,10-11H2,(H,22,26)(H,23,25)

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Potential Energy
Epot(MMFF94)=63.7873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -2.61347  SlogP: 2.00567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533569  Sterimol/B1: 3.45123  Sterimol/B2: 3.90605  Sterimol/B3: 4.68427
  Sterimol/B4: 4.96298  Sterimol/L: 21.3294 
 
 Surface and Volume Properties
  Accessible surface: 653.578  Positive charged surface: 433.442  Negative charged surface: 220.137  Volume: 366.625
  Hydrophobic surface: 477.618  Hydrophilic surface: 175.96
 
 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.