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IFLAB-ZINC05250739

 MMsINC code: MMs02082388
Type: Neutral
Formula: C15H21N3O5S
SMILES:   S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)C(=O)NCCCO)cc1
InChI:   InChI=1/C15H21N3O5S/c19-10-3-8-16-14(20)15(21)17-12-4-6-13(7-5-12)18-9-1-2-11-24(18,22)23/h4-7,19H,1-3,8-11H2,(H,16,20)(H,17,21)

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Potential Energy
Epot(MMFF94)=80.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -2.22471  SlogP: 0.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211705  Sterimol/B1: 2.77399  Sterimol/B2: 4.07561  Sterimol/B3: 4.08824
  Sterimol/B4: 4.51403  Sterimol/L: 20.5456 
 
 Surface and Volume Properties
  Accessible surface: 604.939  Positive charged surface: 401.599  Negative charged surface: 203.34  Volume: 311.375
  Hydrophobic surface: 397.584  Hydrophilic surface: 207.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.