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CHEMDIV-ZINC04659304

 MMsINC code: MMs00939820
Type: Neutral
Formula: C22H32N4O2S
SMILES:   S(C(CC)C(=O)NCCCOC)c1nc(NC2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C22H32N4O2S/c1-3-19(21(27)23-14-9-15-28-2)29-22-25-18-13-8-7-12-17(18)20(26-22)24-16-10-5-4-6-11-16/h7-8,12-13,16,19H,3-6,9-11,14-15H2,1-2H3,(H,23,27)(H,24,25,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -6.38238  SlogP: 4.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635991  Sterimol/B1: 2.50758  Sterimol/B2: 2.75125  Sterimol/B3: 5.25059
  Sterimol/B4: 11.2676  Sterimol/L: 20.4567 
 
 Surface and Volume Properties
  Accessible surface: 745.661  Positive charged surface: 547.928  Negative charged surface: 192.614  Volume: 416.75
  Hydrophobic surface: 627.71  Hydrophilic surface: 117.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.