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PUBCHEM-ZINC05512094

 MMsINC code: MMs03292559
Type: Neutral
Formula: C18H17N3O4S
SMILES:   s1cccc1C\N=C\C=1C(=O)NC(=O)N(C=1O)c1ccc(OCC)cc1
InChI:   InChI=1/C18H17N3O4S/c1-2-25-13-7-5-12(6-8-13)21-17(23)15(16(22)20-18(21)24)11-19-10-14-4-3-9-26-14/h3-9,11,23H,2,10H2,1H3,(H,20,22,24)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -4.18328  SlogP: 3.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523945  Sterimol/B1: 3.28095  Sterimol/B2: 3.5038  Sterimol/B3: 3.69153
  Sterimol/B4: 6.04988  Sterimol/L: 19.9944 
 
 Surface and Volume Properties
  Accessible surface: 637.011  Positive charged surface: 378.818  Negative charged surface: 258.193  Volume: 332.875
  Hydrophobic surface: 443.489  Hydrophilic surface: 193.522
 
 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: no related molecules available.