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ENAMINE-ZINC02650438

 MMsINC code: MMs01275044
Type: Neutral
Formula: C23H21N5O3S2
SMILES:   s1c(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(nc1C)-c1ccc(cc1)C
InChI:   InChI=1/C23H21N5O3S2/c1-15-4-6-17(7-5-15)22-20(32-16(2)26-22)14-21(29)27-18-8-10-19(11-9-18)33(30,31)28-23-24-12-3-13-25-23/h3-13H,14H2,1-2H3,(H,27,29)(H,24,25,28)

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Potential Energy
Epot(MMFF94)=66.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.585 g/mol  logS: -6.46672  SlogP: 4.19891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738007  Sterimol/B1: 1.969  Sterimol/B2: 4.76124  Sterimol/B3: 4.7831
  Sterimol/B4: 11.0605  Sterimol/L: 19.3481 
 
 Surface and Volume Properties
  Accessible surface: 739.238  Positive charged surface: 432.408  Negative charged surface: 306.829  Volume: 421.5
  Hydrophobic surface: 588.325  Hydrophilic surface: 150.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.