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CHEMDIV-ZINC03650642

 MMsINC code: MMs00914051
Type: Neutral
Formula: C24H30N4O4S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(cc3)C(C)C)C(=O)c2c(S(=O)(=O)N2CCC(CC2)
C)c1C
InChI:   InChI=1/C24H30N4O4S2/c1-15(2)18-5-7-19(8-6-18)26-20(29)13-27-14-25-23-21(24(27)30)22(17(4)33-23)34(31,32)28-11-9-16(3)10-12-28/h5-8,14-16H,9-13H2,1-4H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=93.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.66 g/mol  logS: -6.94386  SlogP: 4.35482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657469  Sterimol/B1: 2.41479  Sterimol/B2: 4.54182  Sterimol/B3: 4.81101
  Sterimol/B4: 8.51056  Sterimol/L: 20.8676 
 
 Surface and Volume Properties
  Accessible surface: 755.949  Positive charged surface: 488.853  Negative charged surface: 267.096  Volume: 456.5
  Hydrophobic surface: 559.723  Hydrophilic surface: 196.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.