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CHEMDIV-ZINC03650536

 MMsINC code: MMs00914007
Type: Neutral
Formula: C22H26N4O5S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C)c1C
InChI:   InChI=1/C22H26N4O5S2/c1-14-8-10-26(11-9-14)33(29,30)20-15(2)32-21-19(20)22(28)25(13-23-21)12-18(27)24-16-6-4-5-7-17(16)31-3/h4-7,13-14H,8-12H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=101.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.605 g/mol  logS: -5.48988  SlogP: 3.24002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757864  Sterimol/B1: 2.4817  Sterimol/B2: 4.40045  Sterimol/B3: 4.73411
  Sterimol/B4: 8.71366  Sterimol/L: 18.3903 
 
 Surface and Volume Properties
  Accessible surface: 721.045  Positive charged surface: 477.51  Negative charged surface: 243.535  Volume: 428.5
  Hydrophobic surface: 561.552  Hydrophilic surface: 159.493
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.