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ENAMINE-ZINC04827427

 MMsINC code: MMs01553834
Type: Neutral
Formula: C19H15N3O3S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCCC#N)=O
InChI:   InChI=1/C19H15N3O3S/c20-8-4-9-21-18(23)12-25-19(24)14-11-16(17-7-3-10-26-17)22-15-6-2-1-5-13(14)15/h1-3,5-7,10-11H,4,9,12H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.413 g/mol  logS: -4.80474  SlogP: 3.14998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00615629  Sterimol/B1: 2.44727  Sterimol/B2: 2.5513  Sterimol/B3: 2.56013
  Sterimol/B4: 11.4074  Sterimol/L: 18.3508 
 
 Surface and Volume Properties
  Accessible surface: 640.42  Positive charged surface: 345.111  Negative charged surface: 289.774  Volume: 333.375
  Hydrophobic surface: 457.621  Hydrophilic surface: 182.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.