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ENAMINE-ZINC03380690

 MMsINC code: MMs01406701
Type: Neutral
Formula: C15H17N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NCC=C)=O)C)c2c1cccc2
InChI:   InChI=1/C15H17N3O5S/c1-3-8-16-13(19)9-23-15(20)10(2)17-14-11-6-4-5-7-12(11)24(21,22)18-14/h3-7,10H,1,8-9H2,2H3,(H,16,19)(H,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.383 g/mol  logS: -3.43141  SlogP: -0.041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313855  Sterimol/B1: 2.33933  Sterimol/B2: 3.15306  Sterimol/B3: 5.78785
  Sterimol/B4: 6.3035  Sterimol/L: 20.2805 
 
 Surface and Volume Properties
  Accessible surface: 608.134  Positive charged surface: 331.26  Negative charged surface: 276.874  Volume: 304.875
  Hydrophobic surface: 343.549  Hydrophilic surface: 264.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.