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PUBCHEM-ZINC06239445

 MMsINC code: MMs03630674
Type: Neutral
Formula: C25H32N4O5S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)Cc1occc1)NCCCN1CCOCC1
InChI:   InChI=1/C25H32N4O5S/c1-31-22-14-18-13-19(24(30)27-21(18)15-23(22)32-2)16-29(17-20-5-3-10-34-20)25(35)26-6-4-7-28-8-11-33-12-9-28/h3,5,10,13-15H,4,6-9,11-12,16-17H2,1-2H3,(H,26,35)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.62 g/mol  logS: -5.59753  SlogP: 2.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738504  Sterimol/B1: 2.42632  Sterimol/B2: 2.57518  Sterimol/B3: 6.81001
  Sterimol/B4: 12.2308  Sterimol/L: 20.425 
 
 Surface and Volume Properties
  Accessible surface: 818.955  Positive charged surface: 603.043  Negative charged surface: 215.912  Volume: 472.25
  Hydrophobic surface: 664.22  Hydrophilic surface: 154.735
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03630675
PUBCHEM-ZINC06239445