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ENAMINE-ZINC04484804

 MMsINC code: MMs01541050
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9486 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: 0.0456522  Sterimol/B1: 2.20027  Sterimol/B2: 5.35974  Sterimol/B3: 5.99597
  Sterimol/B4: 6.62871  Sterimol/L: 19.6168 
 
 Surface and Volume Properties
  Accessible surface: 714.67  Positive charged surface: 485.962  Negative charged surface: 228.708  Volume: 384.5
  Hydrophobic surface: 549.006  Hydrophilic surface: 165.664
 
 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.