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CHEMDIV-ZINC03650633

 MMsINC code: MMs00914045
Type: Neutral
Formula: C23H28N4O5S2
SMILES:   s1c2N=CN(CC(=O)Nc3cc(ccc3OC)C)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C)
c1C
InChI:   InChI=1/C23H28N4O5S2/c1-14-7-9-27(10-8-14)34(30,31)21-16(3)33-22-20(21)23(29)26(13-24-22)12-19(28)25-17-11-15(2)5-6-18(17)32-4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=101.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.632 g/mol  logS: -5.9638  SlogP: 3.54844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866892  Sterimol/B1: 2.63231  Sterimol/B2: 2.95212  Sterimol/B3: 6.65914
  Sterimol/B4: 8.6408  Sterimol/L: 18.1305 
 
 Surface and Volume Properties
  Accessible surface: 751.678  Positive charged surface: 504.706  Negative charged surface: 246.972  Volume: 447.125
  Hydrophobic surface: 599.473  Hydrophilic surface: 152.205
 
 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.