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CHEMDIV-ZINC04972003

 MMsINC code: MMs00976726
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC1OCCC1)c1c2ncccc2ccc1
InChI:   InChI=1/C20H25N3O4S/c24-20(22-14-17-6-3-13-27-17)16-8-11-23(12-9-16)28(25,26)18-7-1-4-15-5-2-10-21-19(15)18/h1-2,4-5,7,10,16-17H,3,6,8-9,11-14H2,(H,22,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=54.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -3.06343  SlogP: 1.9307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127258  Sterimol/B1: 2.5414  Sterimol/B2: 4.68251  Sterimol/B3: 5.65368
  Sterimol/B4: 7.31414  Sterimol/L: 16.2986 
 
 Surface and Volume Properties
  Accessible surface: 638.653  Positive charged surface: 440.59  Negative charged surface: 193.623  Volume: 370.25
  Hydrophobic surface: 535.141  Hydrophilic surface: 103.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.