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ENAMINE-ZINC06846393

 MMsINC code: MMs01703939
Type: Neutral
Formula: C21H18N2O4S
SMILES:   s1c2c(nc1C(N(C(=O)COc1cc3OC(=O)C=Cc3cc1)C)C)cccc2
InChI:   InChI=1/C21H18N2O4S/c1-13(21-22-16-5-3-4-6-18(16)28-21)23(2)19(24)12-26-15-9-7-14-8-10-20(25)27-17(14)11-15/h3-11,13H,12H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=116.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.5  SlogP: 3.9224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699264  Sterimol/B1: 2.21383  Sterimol/B2: 3.8383  Sterimol/B3: 4.09449
  Sterimol/B4: 7.7492  Sterimol/L: 19.986 
 
 Surface and Volume Properties
  Accessible surface: 646.895  Positive charged surface: 360.654  Negative charged surface: 286.241  Volume: 358.5
  Hydrophobic surface: 501.538  Hydrophilic surface: 145.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.