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CHEMDIV-ZINC02941245

 MMsINC code: MMs00895577
Type: Ionized
Formula: C22H33N4O2S+
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NCCC[NH+]1CCCCC1
InChI:   InChI=1/C22H32N4O2S/c27-20(23-10-7-13-25-11-3-1-4-12-25)17-8-9-19-18(16-17)24-21(28)22(29-19)26-14-5-2-6-15-26/h8-9,16,22H,1-7,10-15H2,(H,23,27)(H,24,28)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.598 g/mol  logS: -4.26553  SlogP: 1.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412312  Sterimol/B1: 3.09637  Sterimol/B2: 4.70354  Sterimol/B3: 4.79764
  Sterimol/B4: 5.4228  Sterimol/L: 21.3023 
 
 Surface and Volume Properties
  Accessible surface: 730.905  Positive charged surface: 552.915  Negative charged surface: 177.99  Volume: 414.75
  Hydrophobic surface: 570.426  Hydrophilic surface: 160.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00895576
CHEMDIV-ZINC02941245