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PUBCHEM-ZINC06354148

 MMsINC code: MMs03682383
Type: Neutral
Formula: C30H26ClN3O6S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(N=2
)C)c2ccc(N(C)C)cc2)C/1=O
InChI:   InChI=1/C30H26ClN3O6S/c1-5-39-29(38)25-16(2)32-30-34(26(25)17-6-9-19(10-7-17)33(3)4)27(35)24(41-30)15-20-11-13-23(40-20)18-8-12-22(31)21(14-18)28(36)37/h6-15,26H,5H2,1-4H3,(H,36,37)/b24-15+/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=140.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.072 g/mol  logS: -9.09773  SlogP: 6.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410795  Sterimol/B1: 3.67763  Sterimol/B2: 3.80152  Sterimol/B3: 8.84962
  Sterimol/B4: 9.68182  Sterimol/L: 15.6016 
 
 Surface and Volume Properties
  Accessible surface: 843.742  Positive charged surface: 513.113  Negative charged surface: 330.629  Volume: 522.25
  Hydrophobic surface: 646.654  Hydrophilic surface: 197.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03682384
PUBCHEM-ZINC06354148