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PUBCHEM-ZINC06193069

 MMsINC code: MMs03593098
Type: Neutral
Formula: C22H34N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO)NCCCN(CC)CC
InChI:   InChI=1/C22H34N4O3S/c1-4-25(5-2)11-6-10-23-22(30)26(12-7-13-27)16-18-14-17-8-9-19(29-3)15-20(17)24-21(18)28/h8-9,14-15,27H,4-7,10-13,16H2,1-3H3,(H,23,30)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.605 g/mol  logS: -4.38985  SlogP: 2.3215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105974  Sterimol/B1: 3.52844  Sterimol/B2: 3.93829  Sterimol/B3: 6.44581
  Sterimol/B4: 7.67576  Sterimol/L: 19.799 
 
 Surface and Volume Properties
  Accessible surface: 763  Positive charged surface: 564.438  Negative charged surface: 198.562  Volume: 433
  Hydrophobic surface: 548.091  Hydrophilic surface: 214.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03593099
PUBCHEM-ZINC06193069