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PUBCHEM-ZINC06195265

 MMsINC code: MMs03598170
Type: Neutral
Formula: C24H36N4O5S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCN1CCOCC1)NCCCOCC
InChI:   InChI=1/C24H36N4O5S/c1-4-32-11-5-6-25-24(34)28(8-7-27-9-12-33-13-10-27)17-19-14-18-15-21(30-2)22(31-3)16-20(18)26-23(19)29/h14-16H,4-13,17H2,1-3H3,(H,25,34)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.641 g/mol  logS: -4.54791  SlogP: 1.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138512  Sterimol/B1: 2.56352  Sterimol/B2: 5.03621  Sterimol/B3: 7.27255
  Sterimol/B4: 9.6472  Sterimol/L: 20.0782 
 
 Surface and Volume Properties
  Accessible surface: 820.513  Positive charged surface: 659.016  Negative charged surface: 161.497  Volume: 474.25
  Hydrophobic surface: 657.987  Hydrophilic surface: 162.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03598171
PUBCHEM-ZINC06195265