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PUBCHEM-ZINC05721337

 MMsINC code: MMs03358954
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(\C(=C/c1oc(cc1)-c1ccc(cc1)C(OC)=O)\C(O)=O)c1nc([nH]n1)C
InChI:   InChI=1/C18H15N3O5S/c1-10-19-18(21-20-10)27-15(16(22)23)9-13-7-8-14(26-13)11-3-5-12(6-4-11)17(24)25-2/h3-9H,1-2H3,(H,22,23)(H,19,20,21)/b15-9+

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Potential Energy
Epot(MMFF94)=85.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -6.4624  SlogP: 3.37752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278477  Sterimol/B1: 2.746  Sterimol/B2: 2.96528  Sterimol/B3: 4.7456
  Sterimol/B4: 6.4591  Sterimol/L: 21.6628 
 
 Surface and Volume Properties
  Accessible surface: 647.577  Positive charged surface: 391.337  Negative charged surface: 256.239  Volume: 337.25
  Hydrophobic surface: 473.349  Hydrophilic surface: 174.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03358955
PUBCHEM-ZINC05721337