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PUBCHEM-ZINC06883573

 MMsINC code: MMs03887715
Type: Neutral
Formula: C18H17N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)N1CCOCC1)\C#N
InChI:   InChI=1/C18H17N3O5S/c19-12-14(18(22)21-7-9-25-10-8-21)11-15-3-6-17(26-15)13-1-4-16(5-2-13)27(20,23)24/h1-6,11H,7-10H2,(H2,20,23,24)/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -4.98264  SlogP: 1.35978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980256  Sterimol/B1: 3.39028  Sterimol/B2: 4.96707  Sterimol/B3: 5.53791
  Sterimol/B4: 5.61262  Sterimol/L: 16.537 
 
 Surface and Volume Properties
  Accessible surface: 593.115  Positive charged surface: 323.517  Negative charged surface: 269.598  Volume: 334.875
  Hydrophobic surface: 347.201  Hydrophilic surface: 245.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03887716
PUBCHEM-ZINC06883573