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CHEMDIV-ZINC02958096

 MMsINC code: MMs00898289
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1nc(cn1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C23H25N3O2S/c1-17-9-11-19(12-10-17)26-15-21(18-6-3-2-4-7-18)25-23(26)29-16-22(27)24-14-20-8-5-13-28-20/h2-4,6-7,9-12,15,20H,5,8,13-14,16H2,1H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -7.0668  SlogP: 4.23502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246792  Sterimol/B1: 2.24571  Sterimol/B2: 3.2825  Sterimol/B3: 3.31964
  Sterimol/B4: 14.0119  Sterimol/L: 18.5164 
 
 Surface and Volume Properties
  Accessible surface: 739.167  Positive charged surface: 473.833  Negative charged surface: 265.334  Volume: 400.625
  Hydrophobic surface: 634.568  Hydrophilic surface: 104.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.