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NCID-ZINC06018766

 MMsINC code: MMs02517665
Type: Neutral
Formula: C28H20N4O4S2
SMILES:   S1CC(=O)N(N2C(=O)C(=NN=C2S)\C=C\c2c3c(ccc2O)cccc3)C1c1c2c(cc
c1O)cccc2
InChI:   InChI=1/C28H20N4O4S2/c33-22-13-9-16-5-1-3-7-18(16)20(22)11-12-21-26(36)32(28(37)30-29-21)31-24(35)15-38-27(31)25-19-8-4-2-6-17(19)10-14-23(25)34/h1-14,27,33-34H,15H2,(H,30,37)/b12-11+/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=173.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.624 g/mol  logS: -10.1439  SlogP: 5.1861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154042  Sterimol/B1: 4.32966  Sterimol/B2: 4.45574  Sterimol/B3: 5.36884
  Sterimol/B4: 7.40105  Sterimol/L: 17.523 
 
 Surface and Volume Properties
  Accessible surface: 740.563  Positive charged surface: 376.869  Negative charged surface: 348.206  Volume: 473.875
  Hydrophobic surface: 535.356  Hydrophilic surface: 205.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.