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OTAVA-ZINC02550118

 MMsINC code: MMs02579713
Type: Neutral
Formula: C28H28N4O6S2
SMILES:   s1c2N=CN(CC(=O)Nc3sc4CC(CCc4c3C(OC)=O)C)C(=O)c2c(C)c1C(=O)Nc
1ccccc1OC
InChI:   InChI=1/C28H28N4O6S2/c1-14-9-10-16-19(11-14)39-26(22(16)28(36)38-4)31-20(33)12-32-13-29-25-21(27(32)35)15(2)23(40-25)24(34)30-17-7-5-6-8-18(17)37-3/h5-8,13-14H,9-12H2,1-4H3,(H,30,34)(H,31,33)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=137.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.686 g/mol  logS: -8.22771  SlogP: 5.04456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043064  Sterimol/B1: 2.47338  Sterimol/B2: 5.45592  Sterimol/B3: 6.43041
  Sterimol/B4: 7.24004  Sterimol/L: 23.6568 
 
 Surface and Volume Properties
  Accessible surface: 893.058  Positive charged surface: 593.369  Negative charged surface: 299.688  Volume: 512.375
  Hydrophobic surface: 710.797  Hydrophilic surface: 182.261
 
 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: no related molecules available.