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PUBCHEM-ZINC06193380

 MMsINC code: MMs03593667
Type: Neutral
Formula: C24H34N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCN(CC)CC)NCC1OCCC1
InChI:   InChI=1/C24H34N4O4S/c1-3-27(4-2)7-8-28(24(33)25-15-19-6-5-9-30-19)16-18-12-17-13-21-22(32-11-10-31-21)14-20(17)26-23(18)29/h12-14,19H,3-11,15-16H2,1-2H3,(H,25,33)(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.626 g/mol  logS: -5.08309  SlogP: 2.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655897  Sterimol/B1: 2.36304  Sterimol/B2: 2.47083  Sterimol/B3: 6.17633
  Sterimol/B4: 11.5108  Sterimol/L: 18.8588 
 
 Surface and Volume Properties
  Accessible surface: 766.093  Positive charged surface: 584.459  Negative charged surface: 181.634  Volume: 457.875
  Hydrophobic surface: 603.034  Hydrophilic surface: 163.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs03593668
PUBCHEM-ZINC06193380