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PUBCHEM-ZINC06489036

 MMsINC code: MMs03763752
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)c2ccc(OC)cc2)C/1=O
InChI:   InChI=1/C29H23ClN2O7S/c1-4-38-28(36)24-15(2)31-29-32(25(24)16-5-8-18(37-3)9-6-16)26(33)23(40-29)14-19-10-12-22(39-19)17-7-11-21(30)20(13-17)27(34)35/h5-14,25H,4H2,1-3H3,(H,34,35)/b23-14+/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=127.69 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: 0.303184  Sterimol/B1: 2.97248  Sterimol/B2: 3.82913  Sterimol/B3: 8.29536
  Sterimol/B4: 10.5837  Sterimol/L: 15.7332 
 
 Surface and Volume Properties
  Accessible surface: 780.869  Positive charged surface: 450.661  Negative charged surface: 330.207  Volume: 498.75
  Hydrophobic surface: 597.18  Hydrophilic surface: 183.689
 
 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


MMs03763753
PUBCHEM-ZINC06489036