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ENAMINE-ZINC03375077

 MMsINC code: MMs01403860
Type: Neutral
Formula: C20H29N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CC(=O)N(CCC(C)C)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H29N3O5S/c1-15(2)8-9-23-19(24)14-18(20(23)25)21-10-12-22(13-11-21)29(26,27)17-6-4-16(28-3)5-7-17/h4-7,15,18H,8-14H2,1-3H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=75.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.534 g/mol  logS: -3.43962  SlogP: 1.1751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053776  Sterimol/B1: 3.62967  Sterimol/B2: 3.99674  Sterimol/B3: 4.58206
  Sterimol/B4: 5.65992  Sterimol/L: 22.1576 
 
 Surface and Volume Properties
  Accessible surface: 689.867  Positive charged surface: 473.067  Negative charged surface: 216.8  Volume: 391.75
  Hydrophobic surface: 525.08  Hydrophilic surface: 164.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.