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COMGENEX-ZINC06677090

 MMsINC code: MMs01179518
Type: Neutral
Formula: C22H21N3OS2
SMILES:   s1ccnc1CN(C(=O)c1cc2scnc2cc1)C(CCc1ccccc1)C
InChI:   InChI=1/C22H21N3OS2/c1-16(7-8-17-5-3-2-4-6-17)25(14-21-23-11-12-27-21)22(26)18-9-10-19-20(13-18)28-15-24-19/h2-6,9-13,15-16H,7-8,14H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=223.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -4.93783  SlogP: 5.68287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172749  Sterimol/B1: 2.15057  Sterimol/B2: 2.26208  Sterimol/B3: 6.60252
  Sterimol/B4: 8.31684  Sterimol/L: 17.9312 
 
 Surface and Volume Properties
  Accessible surface: 622.592  Positive charged surface: 353.196  Negative charged surface: 269.396  Volume: 377
  Hydrophobic surface: 511.799  Hydrophilic surface: 110.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.