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ENAMINE-ZINC06651649

MMsINC code: MMs01692338

Type: Neutral
Formula: C17H13NO3S
SMILES:   S\1\C(=C/c2cc(ccc2)C)\C(=O)N/C/1=C/C(=O)c1occc1
InChI:   InChI=1/C17H13NO3S/c1-11-4-2-5-12(8-11)9-15-17(20)18-16(22-15)10-13(19)14-6-3-7-21-14/h2-10H,1H3,(H,18,20)/b15-9-,16-10+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.361 g/mol  logS: -5.59946  SlogP: 3.51622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00964341  Sterimol/B1: 2.25016  Sterimol/B2: 3.39005  Sterimol/B3: 4.08167
  Sterimol/B4: 5.53813  Sterimol/L: 18.863 
 
 Surface and Volume Properties
  Accessible surface: 552.076  Positive charged surface: 272.801  Negative charged surface: 279.275  Volume: 282.5
  Hydrophobic surface: 417.053  Hydrophilic surface: 135.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01692339
ENAMINE-ZINC06651649