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PUBCHEM-ZINC06193100

 MMsINC code: MMs03593154
Type: Ionized
Formula: C26H41N5O4S+2
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CC[NH+]1CCOCC1)NCCC[NH+](CC
)CC
InChI:   InChI=1/C26H39N5O4S/c1-3-29(4-2)7-5-6-27-26(36)31(9-8-30-10-12-33-13-11-30)19-21-16-20-17-23-24(35-15-14-34-23)18-22(20)28-25(21)32/h16-18H,3-15,19H2,1-2H3,(H,27,36)(H,28,32)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.711 g/mol  logS: -4.73043  SlogP: -0.8003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126888  Sterimol/B1: 5.02546  Sterimol/B2: 5.41694  Sterimol/B3: 5.43319
  Sterimol/B4: 8.45404  Sterimol/L: 20.849 
 
 Surface and Volume Properties
  Accessible surface: 849.039  Positive charged surface: 673.301  Negative charged surface: 175.738  Volume: 514.125
  Hydrophobic surface: 651.898  Hydrophilic surface: 197.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03593153
PUBCHEM-ZINC06193100