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PUBCHEM-ZINC03006214

 MMsINC code: MMs02978672
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NCc1ccc(cc1)CC
InChI:   InChI=1/C23H27N3O2S/c1-2-16-6-8-17(9-7-16)15-24-21(27)18-10-11-20-19(14-18)25-22(28)23(29-20)26-12-4-3-5-13-26/h6-11,14,23H,2-5,12-13,15H2,1H3,(H,24,27)(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.19315  SlogP: 4.30157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531791  Sterimol/B1: 3.889  Sterimol/B2: 3.94308  Sterimol/B3: 4.34596
  Sterimol/B4: 5.94899  Sterimol/L: 19.4629 
 
 Surface and Volume Properties
  Accessible surface: 692.724  Positive charged surface: 438.909  Negative charged surface: 253.815  Volume: 396.875
  Hydrophobic surface: 526.011  Hydrophilic surface: 166.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.