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CHEMDIV-ZINC03650649

 MMsINC code: MMs00914056
Type: Neutral
Formula: C24H30N4O4S2
SMILES:   s1c2N=CN(CC(=O)N(C)c3ccccc3CC)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C)
c1C
InChI:   InChI=1/C24H30N4O4S2/c1-5-18-8-6-7-9-19(18)26(4)20(29)14-27-15-25-23-21(24(27)30)22(17(3)33-23)34(31,32)28-12-10-16(2)11-13-28/h6-9,15-16H,5,10-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=107.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.66 g/mol  logS: -6.0092  SlogP: 3.81809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133314  Sterimol/B1: 2.59881  Sterimol/B2: 2.88177  Sterimol/B3: 6.64088
  Sterimol/B4: 8.35427  Sterimol/L: 17.7623 
 
 Surface and Volume Properties
  Accessible surface: 728.898  Positive charged surface: 463.788  Negative charged surface: 265.11  Volume: 456.75
  Hydrophobic surface: 580.91  Hydrophilic surface: 147.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.