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ENAMINE-ZINC03247311

 MMsINC code: MMs01328600
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)Nc1c(cc(cc1C)C)C)=O)cccc2
InChI:   InChI=1/C21H22N2O3S/c1-13-10-14(2)21(15(3)11-13)23-18(24)12-26-20(25)9-8-19-22-16-6-4-5-7-17(16)27-19/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=89.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.01822  SlogP: 4.33603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465804  Sterimol/B1: 2.54615  Sterimol/B2: 2.9277  Sterimol/B3: 5.01519
  Sterimol/B4: 6.16734  Sterimol/L: 21.9038 
 
 Surface and Volume Properties
  Accessible surface: 689.293  Positive charged surface: 414.509  Negative charged surface: 274.784  Volume: 366.25
  Hydrophobic surface: 598.204  Hydrophilic surface: 91.089
 
 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.