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PUBCHEM-ZINC00022753

 MMsINC code: MMs02626861
Type: Neutral
Formula: C11H15N3O4S
SMILES:   S1CC(=O)N(CCN2C=C(C)C(=O)NC2=O)C1CO
InChI:   InChI=1/C11H15N3O4S/c1-7-4-13(11(18)12-10(7)17)2-3-14-8(16)6-19-9(14)5-15/h4,9,15H,2-3,5-6H2,1H3,(H,12,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=12.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.324 g/mol  logS: -1.2095  SlogP: -0.6642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697956  Sterimol/B1: 2.55134  Sterimol/B2: 3.44934  Sterimol/B3: 3.58954
  Sterimol/B4: 6.26638  Sterimol/L: 13.5391 
 
 Surface and Volume Properties
  Accessible surface: 480.463  Positive charged surface: 309.542  Negative charged surface: 170.921  Volume: 248.25
  Hydrophobic surface: 253.54  Hydrophilic surface: 226.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.