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PUBCHEM-ZINC06227417

 MMsINC code: MMs03622482
Type: Neutral
Formula: C30H27ClN2O6S
SMILES:   Clc1cc(-c2oc(cc2)\C=C\2/SC=3N(C(C(C(OCC)=O)=C(N=3)C)c3cc(OC)
ccc3OC)C/2=O)c(cc1)C
InChI:   InChI=1/C30H27ClN2O6S/c1-6-38-29(35)26-17(3)32-30-33(27(26)22-14-19(36-4)9-11-23(22)37-5)28(34)25(40-30)15-20-10-12-24(39-20)21-13-18(31)8-7-16(21)2/h7-15,27H,6H2,1-5H3/b25-15+/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=122.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.073 g/mol  logS: -9.7756  SlogP: 6.88542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273078  Sterimol/B1: 2.86193  Sterimol/B2: 3.2851  Sterimol/B3: 6.7187
  Sterimol/B4: 10.5277  Sterimol/L: 14.9587 
 
 Surface and Volume Properties
  Accessible surface: 840.789  Positive charged surface: 512.619  Negative charged surface: 328.17  Volume: 519.25
  Hydrophobic surface: 728.11  Hydrophilic surface: 112.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.