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PUBCHEM-ZINC06193296

 MMsINC code: MMs03593506
Type: Neutral
Formula: C24H36N4O2S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCN(CC)CC)NCC1OCCC1
InChI:   InChI=1/C24H36N4O2S/c1-5-27(6-2)9-10-28(24(31)25-15-21-8-7-11-30-21)16-20-14-19-12-17(3)18(4)13-22(19)26-23(20)29/h12-14,21H,5-11,15-16H2,1-4H3,(H,25,31)(H,26,29)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=92.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.644 g/mol  logS: -5.78133  SlogP: 3.33624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909014  Sterimol/B1: 2.12224  Sterimol/B2: 3.30366  Sterimol/B3: 5.92744
  Sterimol/B4: 11.7047  Sterimol/L: 17.6246 
 
 Surface and Volume Properties
  Accessible surface: 763.499  Positive charged surface: 541.536  Negative charged surface: 221.963  Volume: 448.875
  Hydrophobic surface: 608.18  Hydrophilic surface: 155.319
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03593507
PUBCHEM-ZINC06193296