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PUBCHEM-ZINC06193069

 MMsINC code: MMs03593099
Type: Ionized
Formula: C22H35N4O3S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO)NCCC[NH+](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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.613 g/mol  logS: -4.36546  SlogP: 0.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639725  Sterimol/B1: 2.35091  Sterimol/B2: 3.67976  Sterimol/B3: 5.39828
  Sterimol/B4: 8.52566  Sterimol/L: 21.2749 
 
 Surface and Volume Properties
  Accessible surface: 771.459  Positive charged surface: 565.112  Negative charged surface: 206.347  Volume: 442.625
  Hydrophobic surface: 539.483  Hydrophilic surface: 231.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03593098
PUBCHEM-ZINC06193069