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ENAMINE-ZINC06657690

 MMsINC code: MMs01694864
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(CC(=O)Nc1cc2OC3(Oc2cc1)CCCC3)c1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C23H23N3O3S/c1-26-18(16-7-3-2-4-8-16)14-24-22(26)30-15-21(27)25-17-9-10-19-20(13-17)29-23(28-19)11-5-6-12-23/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -7.15934  SlogP: 5.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011553  Sterimol/B1: 2.31928  Sterimol/B2: 3.18988  Sterimol/B3: 3.6593
  Sterimol/B4: 6.04121  Sterimol/L: 24.5364 
 
 Surface and Volume Properties
  Accessible surface: 708.239  Positive charged surface: 469.67  Negative charged surface: 238.569  Volume: 395
  Hydrophobic surface: 597.307  Hydrophilic surface: 110.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.