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PUBCHEM-ZINC03873824

 MMsINC code: MMs03082072
Type: Neutral
Formula: C23H36N4O5S3
SMILES:   S(C(CCCCC(OC)=O)CCSS\C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)\CCO)C(=O)
C
InChI:   InChI=1/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.762 g/mol  logS: -5.15165  SlogP: 4.35912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.286943  Sterimol/B1: 3.36607  Sterimol/B2: 3.84203  Sterimol/B3: 8.59596
  Sterimol/B4: 10.5082  Sterimol/L: 15.8632 
 
 Surface and Volume Properties
  Accessible surface: 830.793  Positive charged surface: 560.183  Negative charged surface: 270.611  Volume: 511.5
  Hydrophobic surface: 560.118  Hydrophilic surface: 270.675
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.