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PUBCHEM-ZINC05672579

 MMsINC code: MMs03342755
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S(CC(=O)NCC(OCC)=O)c1oc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H23N3O4S/c1-5-24-15(23)10-19-14(22)11-26-17-21-20-16(25-17)12-6-8-13(9-7-12)18(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=80.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -7.90258  SlogP: 2.8055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0109464  Sterimol/B1: 3.397  Sterimol/B2: 3.62324  Sterimol/B3: 3.62519
  Sterimol/B4: 4.30673  Sterimol/L: 24.3935 
 
 Surface and Volume Properties
  Accessible surface: 688.734  Positive charged surface: 428.529  Negative charged surface: 260.206  Volume: 359.125
  Hydrophobic surface: 409.761  Hydrophilic surface: 278.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.