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ENAMINE-ZINC05156427

 MMsINC code: MMs01593220
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S=C1NC(C(C(OC)=O)=C(N1)CCC)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H20N2O4S/c1-4-5-12-13(16(21)23-3)14(19-17(24)18-12)10-6-8-11(9-7-10)15(20)22-2/h6-9,14H,4-5H2,1-3H3,(H2,18,19,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -4.83292  SlogP: 2.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108631  Sterimol/B1: 3.00975  Sterimol/B2: 4.22747  Sterimol/B3: 5.19678
  Sterimol/B4: 8.15169  Sterimol/L: 16.9295 
 
 Surface and Volume Properties
  Accessible surface: 594.984  Positive charged surface: 388.142  Negative charged surface: 206.843  Volume: 325.625
  Hydrophobic surface: 396.078  Hydrophilic surface: 198.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.