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PUBCHEM-ZINC02915292

 MMsINC code: MMs02958724
Type: Neutral
Formula: C30H25ClN2O6S
SMILES:   Clc1ccccc1C1N2C(S\C(=C/c3oc(cc3)-c3cc(ccc3)C(OCC)=O)\C2=O)=N
C(C)=C1C(OCC)=O
InChI:   InChI=1/C30H25ClN2O6S/c1-4-37-28(35)19-10-8-9-18(15-19)23-14-13-20(39-23)16-24-27(34)33-26(21-11-6-7-12-22(21)31)25(29(36)38-5-2)17(3)32-30(33)40-24/h6-16,26H,4-5H2,1-3H3/b24-16-/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.057 g/mol  logS: -9.90986  SlogP: 6.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552156  Sterimol/B1: 2.53354  Sterimol/B2: 4.23218  Sterimol/B3: 5.3155
  Sterimol/B4: 11.7439  Sterimol/L: 19.7266 
 
 Surface and Volume Properties
  Accessible surface: 873.011  Positive charged surface: 491.163  Negative charged surface: 381.848  Volume: 513.25
  Hydrophobic surface: 702.169  Hydrophilic surface: 170.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.