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COMGENEX-ZINC04508814

 MMsINC code: MMs01143274
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2n(CC)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)c1ccccc1C)C
InChI:   InChI=1/C22H25N3O2S/c1-4-24-19(13-17-9-12-28-22(17)24)21(27)23-10-11-25(16(3)14-23)20(26)18-8-6-5-7-15(18)2/h5-9,12-13,16H,4,10-11,14H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=147.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.29176  SlogP: 4.28422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123088  Sterimol/B1: 2.91857  Sterimol/B2: 4.03423  Sterimol/B3: 5.50839
  Sterimol/B4: 7.66109  Sterimol/L: 15.7466 
 
 Surface and Volume Properties
  Accessible surface: 642.77  Positive charged surface: 371.072  Negative charged surface: 265.418  Volume: 382.875
  Hydrophobic surface: 555.92  Hydrophilic surface: 86.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.