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CHEMDIV-ZINC06783217

MMsINC code: MMs01022778

Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cccc1C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)NCc1cccnc1
InChI:   InChI=1/C23H23N3O3S/c1-29-12-11-26-21(19-9-5-13-30-19)20(17-7-2-3-8-18(17)23(26)28)22(27)25-15-16-6-4-10-24-14-16/h2-10,13-14,20-21H,11-12,15H2,1H3,(H,25,27)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -3.88299  SlogP: 3.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159156  Sterimol/B1: 2.58311  Sterimol/B2: 4.40065  Sterimol/B3: 5.69761
  Sterimol/B4: 8.78473  Sterimol/L: 17.2259 
 
 Surface and Volume Properties
  Accessible surface: 662.368  Positive charged surface: 466.352  Negative charged surface: 196.016  Volume: 396.875
  Hydrophobic surface: 596.874  Hydrophilic surface: 65.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.