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CHEMBLOCK-ZINC04698407

 MMsINC code: MMs00570871
Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(NC(=O)CC23CC4CC(C2)CC(C3)C4)ccc1
InChI:   InChI=1/C22H30N2O3S/c25-21(15-22-12-16-8-17(13-22)10-18(9-16)14-22)23-19-4-3-5-20(11-19)28(26,27)24-6-1-2-7-24/h3-5,11,16-18H,1-2,6-10,12-15H2,(H,23,25)/t16-,17+,18-,22-

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Potential Energy
Epot(MMFF94)=79.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -6.5929  SlogP: 4.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875566  Sterimol/B1: 2.097  Sterimol/B2: 2.64219  Sterimol/B3: 5.51009
  Sterimol/B4: 7.43896  Sterimol/L: 17.3942 
 
 Surface and Volume Properties
  Accessible surface: 651.016  Positive charged surface: 471.294  Negative charged surface: 179.722  Volume: 379.25
  Hydrophobic surface: 564.696  Hydrophilic surface: 86.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.