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ASINEX-ZINC04134098

 MMsINC code: MMs00309559
Type: Neutral
Formula: C20H23N3O2S2
SMILES:   s1cccc1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=S)NCCOC
InChI:   InChI=1/C20H23N3O2S2/c1-14-5-6-18-15(10-14)11-16(19(24)22-18)12-23(13-17-4-3-9-27-17)20(26)21-7-8-25-2/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,21,26)(H,22,24)

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Potential Energy
Epot(MMFF94)=68.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.555 g/mol  logS: -5.77729  SlogP: 3.68152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682597  Sterimol/B1: 3.51531  Sterimol/B2: 3.8678  Sterimol/B3: 4.32959
  Sterimol/B4: 8.07885  Sterimol/L: 17.3846 
 
 Surface and Volume Properties
  Accessible surface: 651.141  Positive charged surface: 404.04  Negative charged surface: 247.101  Volume: 379.875
  Hydrophobic surface: 535.025  Hydrophilic surface: 116.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.