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ENAMINE-ZINC04484805

 MMsINC code: MMs01541051
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(C(C(=O)NCc1cc2OCOc2cc1)C)c1nc2c(n1CCOC)cccc2
InChI:   InChI=1/C21H23N3O4S/c1-14(20(25)22-12-15-7-8-18-19(11-15)28-13-27-18)29-21-23-16-5-3-4-6-17(16)24(21)9-10-26-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.68715  SlogP: 3.7412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532174  Sterimol/B1: 2.5213  Sterimol/B2: 5.05426  Sterimol/B3: 6.06849
  Sterimol/B4: 7.71194  Sterimol/L: 19.5599 
 
 Surface and Volume Properties
  Accessible surface: 716.597  Positive charged surface: 486.252  Negative charged surface: 230.345  Volume: 384.5
  Hydrophobic surface: 550.905  Hydrophilic surface: 165.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.