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PUBCHEM-ZINC00895272

 MMsINC code: MMs02741649
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)Cc1cccnc1)NCC1OCCC1
InChI:   InChI=1/C24H28N4O4S/c1-30-21-10-17-9-18(23(29)27-20(17)11-22(21)31-2)15-28(14-16-5-3-7-25-12-16)24(33)26-13-19-6-4-8-32-19/h3,5,7,9-12,19H,4,6,8,13-15H2,1-2H3,(H,26,33)(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -4.8917  SlogP: 3.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112913  Sterimol/B1: 2.40496  Sterimol/B2: 3.90214  Sterimol/B3: 6.75407
  Sterimol/B4: 9.61181  Sterimol/L: 17.4543 
 
 Surface and Volume Properties
  Accessible surface: 763.518  Positive charged surface: 573.723  Negative charged surface: 189.795  Volume: 439.125
  Hydrophobic surface: 607.295  Hydrophilic surface: 156.223
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.