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CHEMDIV-ZINC03650615

 MMsINC code: MMs00914039
Type: Neutral
Formula: C23H28N4O5S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(OCC)cc3)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C)
c1C
InChI:   InChI=1/C23H28N4O5S2/c1-4-32-18-7-5-17(6-8-18)25-19(28)13-26-14-24-22-20(23(26)29)21(16(3)33-22)34(30,31)27-11-9-15(2)10-12-27/h5-8,14-15H,4,9-13H2,1-3H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=91.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.632 g/mol  logS: -5.81709  SlogP: 3.63012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870569  Sterimol/B1: 2.67352  Sterimol/B2: 5.38292  Sterimol/B3: 5.65014
  Sterimol/B4: 7.18264  Sterimol/L: 21.1363 
 
 Surface and Volume Properties
  Accessible surface: 757.614  Positive charged surface: 490.927  Negative charged surface: 266.687  Volume: 447.125
  Hydrophobic surface: 572.615  Hydrophilic surface: 184.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.