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PUBCHEM-ZINC06198735

 MMsINC code: MMs03606767
Type: Neutral
Formula: C20H16N2O7S
SMILES:   S1C(c2occc2)C(=O)N2C(\C(=C\c3occc3)\C(=N)C2C(OC)=O)=C1C(OC)=
O
InChI:   InChI=1/C20H16N2O7S/c1-26-19(24)15-13(21)11(9-10-5-3-7-28-10)14-17(20(25)27-2)30-16(18(23)22(14)15)12-6-4-8-29-12/h3-9,15-16,21H,1-2H3/b11-9-,21-13-/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=6783.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.421 g/mol  logS: -6.4864  SlogP: 2.62777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142089  Sterimol/B1: 2.55154  Sterimol/B2: 3.80765  Sterimol/B3: 4.40079
  Sterimol/B4: 10.2138  Sterimol/L: 14.679 
 
 Surface and Volume Properties
  Accessible surface: 628.002  Positive charged surface: 377.349  Negative charged surface: 250.653  Volume: 358.75
  Hydrophobic surface: 466.065  Hydrophilic surface: 161.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.