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ENAMINE-ZINC03537005

 MMsINC code: MMs01496668
Type: Neutral
Formula: C21H25N3O4S
SMILES:   s1c(C(=O)NC)c(C)c(C(OCC)=O)c1NC(=O)CN1c2c(CC1C)cccc2
InChI:   InChI=1/C21H25N3O4S/c1-5-28-21(27)17-13(3)18(19(26)22-4)29-20(17)23-16(25)11-24-12(2)10-14-8-6-7-9-15(14)24/h6-9,12H,5,10-11H2,1-4H3,(H,22,26)(H,23,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=152.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.95327  SlogP: 2.98249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769221  Sterimol/B1: 2.4364  Sterimol/B2: 2.55791  Sterimol/B3: 5.93137
  Sterimol/B4: 12.3651  Sterimol/L: 17.1189 
 
 Surface and Volume Properties
  Accessible surface: 715.341  Positive charged surface: 477.983  Negative charged surface: 237.357  Volume: 389.625
  Hydrophobic surface: 566.748  Hydrophilic surface: 148.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.