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CHEMDIV-ZINC04927709

 MMsINC code: MMs00968854
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nc([nH]c1-c1ccccc1)-c1cc(OC)ccc1
InChI:   InChI=1/C23H25N3O2S/c1-28-19-13-7-10-17(14-19)22-25-21(16-8-3-2-4-9-16)23(26-22)29-15-20(27)24-18-11-5-6-12-18/h2-4,7-10,13-14,18H,5-6,11-12,15H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -7.58147  SlogP: 4.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305092  Sterimol/B1: 2.40757  Sterimol/B2: 3.18993  Sterimol/B3: 3.61876
  Sterimol/B4: 14.876  Sterimol/L: 17.9084 
 
 Surface and Volume Properties
  Accessible surface: 734.265  Positive charged surface: 491.652  Negative charged surface: 242.613  Volume: 398.625
  Hydrophobic surface: 634.819  Hydrophilic surface: 99.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.