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CHEMBRIDGE-ZINC00935813

 MMsINC code: MMs00645713
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N1CCCc3c1cccc3)C2=O)C
InChI:   InChI=1/C22H23N3O2S/c1-14-8-9-16-18(11-14)28-21-20(16)22(27)24(13-23-21)12-19(26)25-10-4-6-15-5-2-3-7-17(15)25/h2-3,5,7,13-14H,4,6,8-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.82686  SlogP: 3.96781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701066  Sterimol/B1: 2.88682  Sterimol/B2: 4.17821  Sterimol/B3: 5.17141
  Sterimol/B4: 5.61237  Sterimol/L: 18.5525 
 
 Surface and Volume Properties
  Accessible surface: 637.881  Positive charged surface: 421.995  Negative charged surface: 215.886  Volume: 369
  Hydrophobic surface: 536.935  Hydrophilic surface: 100.946
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.