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OTAVA-ZINC00628060

 MMsINC code: MMs02555499
Type: Neutral
Formula: C30H28N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)C=C(c2cc1CC)C
)=O)c1ccc(cc1)C
InChI:   InChI=1/C30H28N2O6S/c1-4-20-14-24-19(3)13-29(33)37-28(24)16-27(20)38-30(34)26(15-21-17-31-25-8-6-5-7-23(21)25)32-39(35,36)22-11-9-18(2)10-12-22/h5-14,16-17,26,31-32H,4,15H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.628 g/mol  logS: -8.34876  SlogP: 4.85616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996339  Sterimol/B1: 2.42046  Sterimol/B2: 4.71026  Sterimol/B3: 6.2231
  Sterimol/B4: 8.76288  Sterimol/L: 19.4457 
 
 Surface and Volume Properties
  Accessible surface: 770.033  Positive charged surface: 436.267  Negative charged surface: 331.01  Volume: 500
  Hydrophobic surface: 558.002  Hydrophilic surface: 212.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.