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ENAMINE-ZINC00948444

 MMsINC code: MMs01236500
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cc(c2c1ncnc2NCCc1cc(OC)c(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H23N3O3S/c1-27-17-7-5-16(6-8-17)18-13-30-23-21(18)22(25-14-26-23)24-11-10-15-4-9-19(28-2)20(12-15)29-3/h4-9,12-14H,10-11H2,1-3H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -7.06728  SlogP: 5.03867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138862  Sterimol/B1: 2.4798  Sterimol/B2: 4.07377  Sterimol/B3: 5.45309
  Sterimol/B4: 12.0302  Sterimol/L: 17.4416 
 
 Surface and Volume Properties
  Accessible surface: 694.814  Positive charged surface: 492.793  Negative charged surface: 197.6  Volume: 398.125
  Hydrophobic surface: 589.425  Hydrophilic surface: 105.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.