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ENAMINE-ZINC04218549

 MMsINC code: MMs01535512
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1ccc(cc1)C#N
InChI:   InChI=1/C13H14N2O4S/c14-9-10-1-3-12(4-2-10)20(18,19)15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-8H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -1.95407  SlogP: 1.04358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797718  Sterimol/B1: 2.44632  Sterimol/B2: 3.5757  Sterimol/B3: 4.29454
  Sterimol/B4: 4.95195  Sterimol/L: 16.4935 
 
 Surface and Volume Properties
  Accessible surface: 486.412  Positive charged surface: 273.291  Negative charged surface: 213.121  Volume: 256
  Hydrophobic surface: 265.423  Hydrophilic surface: 220.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01535513
ENAMINE-ZINC04218549