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ENAMINE-ZINC03457602

 MMsINC code: MMs01455019
Type: Neutral
Formula: C18H23N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1c(noc1C)C)c1ccc(OCC)cc1
InChI:   InChI=1/C18H23N3O5S/c1-4-25-15-5-7-16(8-6-15)27(23,24)21-11-9-20(10-12-21)18(22)17-13(2)19-26-14(17)3/h5-8H,4,9-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=82.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -2.93248  SlogP: 1.83684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755671  Sterimol/B1: 3.70892  Sterimol/B2: 3.83895  Sterimol/B3: 4.61194
  Sterimol/B4: 6.63483  Sterimol/L: 19.2716 
 
 Surface and Volume Properties
  Accessible surface: 640.469  Positive charged surface: 380.503  Negative charged surface: 259.966  Volume: 351.5
  Hydrophobic surface: 503.256  Hydrophilic surface: 137.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.