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CHEMDIV-ZINC02931405

 MMsINC code: MMs00893601
Type: Neutral
Formula: C22H27N5O2S
SMILES:   s1c2ncnc(N3CCN(CC3)c3ccccc3)c2c(C)c1C(=O)NCCCOC
InChI:   InChI=1/C22H27N5O2S/c1-16-18-20(27-12-10-26(11-13-27)17-7-4-3-5-8-17)24-15-25-22(18)30-19(16)21(28)23-9-6-14-29-2/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=188.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.557 g/mol  logS: -5.46586  SlogP: 3.09262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329176  Sterimol/B1: 3.52134  Sterimol/B2: 3.63872  Sterimol/B3: 5.23158
  Sterimol/B4: 7.4882  Sterimol/L: 22.1999 
 
 Surface and Volume Properties
  Accessible surface: 715.091  Positive charged surface: 514.216  Negative charged surface: 196.922  Volume: 406.875
  Hydrophobic surface: 581.765  Hydrophilic surface: 133.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.