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NCID-ZINC05351066

 MMsINC code: MMs02453942
Type: Neutral
Formula: C35H36N2O4S2
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(=O)C(NC(=O)C)CSCc1cccc
c1)C(OC)=O
InChI:   InChI=1/C35H36N2O4S2/c1-26(38)36-31(24-42-23-27-15-7-3-8-16-27)33(39)37-32(34(40)41-2)25-43-35(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,31-32H,23-25H2,1-2H3,(H,36,38)(H,37,39)/t31-,32+/m1/s1

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Potential Energy
Epot(MMFF94)=220.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 612.815 g/mol  logS: -9.40657  SlogP: 6.3855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14805  Sterimol/B1: 3.15187  Sterimol/B2: 3.57459  Sterimol/B3: 7.90042
  Sterimol/B4: 12.132  Sterimol/L: 20.0168 
 
 Surface and Volume Properties
  Accessible surface: 975.144  Positive charged surface: 601.913  Negative charged surface: 373.231  Volume: 592
  Hydrophobic surface: 851.964  Hydrophilic surface: 123.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.