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CHEMDIV-ZINC03021725

 MMsINC code: MMs00902963
Type: Neutral
Formula: C21H21N5O3S2
SMILES:   S(Cc1ccccc1C)c1nc2[nH]c3c(cc(S(=O)(=O)N4CCOCC4)cc3)c2nn1
InChI:   InChI=1/C21H21N5O3S2/c1-14-4-2-3-5-15(14)13-30-21-23-20-19(24-25-21)17-12-16(6-7-18(17)22-20)31(27,28)26-8-10-29-11-9-26/h2-7,12H,8-11,13H2,1H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=99.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.563 g/mol  logS: -7.22044  SlogP: 3.39412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377639  Sterimol/B1: 2.31375  Sterimol/B2: 3.75811  Sterimol/B3: 5.93359
  Sterimol/B4: 7.23705  Sterimol/L: 21.6579 
 
 Surface and Volume Properties
  Accessible surface: 706.074  Positive charged surface: 418.395  Negative charged surface: 282.741  Volume: 396.5
  Hydrophobic surface: 516.244  Hydrophilic surface: 189.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.