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COMGENEX-ZINC04508810

 MMsINC code: MMs01143273
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-/m1/s1

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Potential Energy
Epot(MMFF94)=172.832 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: 0.110545  Sterimol/B1: 2.49053  Sterimol/B2: 4.54617  Sterimol/B3: 5.67695
  Sterimol/B4: 7.3504  Sterimol/L: 15.8503 
 
 Surface and Volume Properties
  Accessible surface: 643.74  Positive charged surface: 382.085  Negative charged surface: 255.635  Volume: 379.625
  Hydrophobic surface: 562.085  Hydrophilic surface: 81.655
 
 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.