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COMGENEX-ZINC00961680

 MMsINC code: MMs01128085
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1c2c(ccc1)cccc2)C(OC)=O
InChI:   InChI=1/C20H21N3O3S/c1-13(2)23(11-18-21-17(12-27-18)19(24)26-3)20(25)22-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,12-13H,11H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=99.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.8585  SlogP: 4.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572342  Sterimol/B1: 2.12239  Sterimol/B2: 3.14783  Sterimol/B3: 4.9744
  Sterimol/B4: 9.46198  Sterimol/L: 16.2089 
 
 Surface and Volume Properties
  Accessible surface: 634.45  Positive charged surface: 381.402  Negative charged surface: 242.942  Volume: 356.375
  Hydrophobic surface: 525.91  Hydrophilic surface: 108.54
 
 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.