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CHEMDIV-ZINC03650307

 MMsINC code: MMs00913936
Type: Neutral
Formula: C22H30N4O4S2
SMILES:   s1c2N=CN(CC(=O)NCCC=3CCCCC=3)C(=O)c2c(S(=O)(=O)N2CCCCC2)c1C
InChI:   InChI=1/C22H30N4O4S2/c1-16-20(32(29,30)26-12-6-3-7-13-26)19-21(31-16)24-15-25(22(19)28)14-18(27)23-11-10-17-8-4-2-5-9-17/h8,15H,2-7,9-14H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=55.9432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.638 g/mol  logS: -5.06777  SlogP: 3.35342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664754  Sterimol/B1: 2.51451  Sterimol/B2: 3.77216  Sterimol/B3: 6.50372
  Sterimol/B4: 7.91444  Sterimol/L: 20.3044 
 
 Surface and Volume Properties
  Accessible surface: 743.869  Positive charged surface: 512.605  Negative charged surface: 231.265  Volume: 432.5
  Hydrophobic surface: 591.56  Hydrophilic surface: 152.309
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.