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CHEMDIV-ZINC04972002

 MMsINC code: MMs00976725
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-/m0/s1

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Potential Energy
Epot(MMFF94)=53.8603 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: 0.0633236  Sterimol/B1: 2.47509  Sterimol/B2: 3.94038  Sterimol/B3: 4.95284
  Sterimol/B4: 7.26595  Sterimol/L: 19.0652 
 
 Surface and Volume Properties
  Accessible surface: 659.719  Positive charged surface: 453.026  Negative charged surface: 201.157  Volume: 369.5
  Hydrophobic surface: 553.173  Hydrophilic surface: 106.546
 
 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.