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PUBCHEM-ZINC06869346

 MMsINC code: MMs03883462
Type: Neutral
Formula: C23H23N3OS
SMILES:   s1c(ccc1C(=O)NC(C)c1ccccc1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C23H23N3OS/c1-3-15-26-19-12-8-7-11-18(19)25-22(26)20-13-14-21(28-20)23(27)24-16(2)17-9-5-4-6-10-17/h4-14,16H,3,15H2,1-2H3,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -6.92994  SlogP: 6.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399132  Sterimol/B1: 2.23361  Sterimol/B2: 2.46379  Sterimol/B3: 4.6574
  Sterimol/B4: 8.67431  Sterimol/L: 18.9521 
 
 Surface and Volume Properties
  Accessible surface: 672.519  Positive charged surface: 383.606  Negative charged surface: 288.913  Volume: 385.25
  Hydrophobic surface: 574.008  Hydrophilic surface: 98.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.