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IBS-ZINC02386210

 MMsINC code: MMs01848508
Type: Neutral
Formula: C15H11NO5S
SMILES:   S1\C(=C\c2cc(OC)c3OCOc3c2)\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C15H11NO5S/c1-3-4-16-14(17)12(22-15(16)18)7-9-5-10(19-2)13-11(6-9)20-8-21-13/h1,5-7H,4,8H2,2H3/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.321 g/mol  logS: -3.9088  SlogP: 2.09341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644818  Sterimol/B1: 2.78485  Sterimol/B2: 3.39676  Sterimol/B3: 3.81458
  Sterimol/B4: 7.55906  Sterimol/L: 14.183 
 
 Surface and Volume Properties
  Accessible surface: 528.16  Positive charged surface: 300.173  Negative charged surface: 227.988  Volume: 271.75
  Hydrophobic surface: 334.876  Hydrophilic surface: 193.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.