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CHEMDIV-ZINC03650404

 MMsINC code: MMs00913966
Type: Neutral
Formula: C24H28FN5O4S2
SMILES:   s1c2N=CN(CC(=O)N3CCN(CC3)c3ccc(F)cc3)C(=O)c2c(S(=O)(=O)N2CCC
CC2)c1C
InChI:   InChI=1/C24H28FN5O4S2/c1-17-22(36(33,34)30-9-3-2-4-10-30)21-23(35-17)26-16-29(24(21)32)15-20(31)28-13-11-27(12-14-28)19-7-5-18(25)6-8-19/h5-8,16H,2-4,9-15H2,1H3

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Potential Energy
Epot(MMFF94)=153.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.649 g/mol  logS: -5.16  SlogP: 2.83462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760583  Sterimol/B1: 2.77381  Sterimol/B2: 4.28439  Sterimol/B3: 5.33733
  Sterimol/B4: 7.97199  Sterimol/L: 18.6371 
 
 Surface and Volume Properties
  Accessible surface: 763.38  Positive charged surface: 486.453  Negative charged surface: 276.928  Volume: 462.625
  Hydrophobic surface: 633.399  Hydrophilic surface: 129.981
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.