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PUBCHEM-ZINC03870354

 MMsINC code: MMs03079489
Type: Neutral
Formula: C16H25N3O7S2
SMILES:   S(=O)(=O)(N1CC(NS(=O)(=O)C)CC1C(=O)NO)c1ccc(OCCCC)cc1
InChI:   InChI=1/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=70.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.522 g/mol  logS: -2.63404  SlogP: 0.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675634  Sterimol/B1: 3.07009  Sterimol/B2: 4.94866  Sterimol/B3: 5.76512
  Sterimol/B4: 7.62609  Sterimol/L: 19.5746 
 
 Surface and Volume Properties
  Accessible surface: 690.593  Positive charged surface: 401.631  Negative charged surface: 288.962  Volume: 368.375
  Hydrophobic surface: 413.917  Hydrophilic surface: 276.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.