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PUBCHEM-ZINC06489046

 MMsINC code: MMs03763768
Type: Neutral
Formula: C29H23ClN2O7S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(N=2
)C)c2ccccc2OC)C/1=O
InChI:   InChI=1/C29H23ClN2O7S/c1-4-38-28(36)24-15(2)31-29-32(25(24)18-7-5-6-8-22(18)37-3)26(33)23(40-29)14-17-10-12-21(39-17)16-9-11-20(30)19(13-16)27(34)35/h5-14,25H,4H2,1-3H3,(H,34,35)/b23-14+/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=118.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.029 g/mol  logS: -9.2207  SlogP: 6.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20329  Sterimol/B1: 2.39055  Sterimol/B2: 5.31141  Sterimol/B3: 5.36212
  Sterimol/B4: 10.8261  Sterimol/L: 16.2226 
 
 Surface and Volume Properties
  Accessible surface: 811.209  Positive charged surface: 465.88  Negative charged surface: 345.329  Volume: 501.25
  Hydrophobic surface: 618.047  Hydrophilic surface: 193.162
 
 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


MMs03763769
PUBCHEM-ZINC06489046