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CHEMDIV-ZINC05042336

 MMsINC code: MMs00982368
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(N(C=C(C(=O)NCc3occc3)C2=O)C)cc1
InChI:   InChI=1/C20H21N3O5S/c1-22-13-17(20(25)21-12-14-5-4-10-28-14)19(24)16-11-15(6-7-18(16)22)29(26,27)23-8-2-3-9-23/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=49.9663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.20618  SlogP: 2.1633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0713882  Sterimol/B1: 2.11064  Sterimol/B2: 3.2289  Sterimol/B3: 4.76935
  Sterimol/B4: 10.6184  Sterimol/L: 16.3651 
 
 Surface and Volume Properties
  Accessible surface: 672.948  Positive charged surface: 409.562  Negative charged surface: 263.386  Volume: 366
  Hydrophobic surface: 523.36  Hydrophilic surface: 149.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.