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ENAMINE-ZINC03240601

MMsINC code: MMs01324576

Type: Neutral
Formula: C16H15NO4S
SMILES:   S(C)c1ncccc1C(OCC(=O)c1ccc(OC)cc1)=O
InChI:   InChI=1/C16H15NO4S/c1-20-12-7-5-11(6-8-12)14(18)10-21-16(19)13-4-3-9-17-15(13)22-2/h3-9H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.9548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.365 g/mol  logS: -3.99076  SlogP: 2.8518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0056  Sterimol/B1: 2.37573  Sterimol/B2: 2.3835  Sterimol/B3: 3.86021
  Sterimol/B4: 6.27196  Sterimol/L: 18.2015 
 
 Surface and Volume Properties
  Accessible surface: 573.612  Positive charged surface: 367.182  Negative charged surface: 206.43  Volume: 292.25
  Hydrophobic surface: 455.303  Hydrophilic surface: 118.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.