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PUBCHEM-ZINC06192991

 MMsINC code: MMs03592925
Type: Neutral
Formula: C23H34N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCCN(CC)CC)NCCOC
InChI:   InChI=1/C23H34N4O4S/c1-4-26(5-2)8-6-9-27(23(32)24-7-10-29-3)16-18-13-17-14-20-21(31-12-11-30-20)15-19(17)25-22(18)28/h13-15H,4-12,16H2,1-3H3,(H,24,32)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.615 g/mol  logS: -4.73248  SlogP: 2.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537011  Sterimol/B1: 3.35954  Sterimol/B2: 4.84402  Sterimol/B3: 5.46324
  Sterimol/B4: 7.95148  Sterimol/L: 20.0945 
 
 Surface and Volume Properties
  Accessible surface: 775.417  Positive charged surface: 596.069  Negative charged surface: 179.348  Volume: 451.25
  Hydrophobic surface: 599.575  Hydrophilic surface: 175.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03592926
PUBCHEM-ZINC06192991