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ASINEX-ZINC00920847

 MMsINC code: MMs00220950
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccc(OCC)cc2)c1NCc1sccc1
InChI:   InChI=1/C21H22N2O2S2/c1-2-25-15-10-8-14(9-11-15)23-20(24)19-17-6-3-7-18(17)27-21(19)22-13-16-5-4-12-26-16/h4-5,8-12,22H,2-3,6-7,13H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -5.64209  SlogP: 5.82774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599991  Sterimol/B1: 2.68108  Sterimol/B2: 4.54568  Sterimol/B3: 5.18845
  Sterimol/B4: 8.99802  Sterimol/L: 17.273 
 
 Surface and Volume Properties
  Accessible surface: 697.658  Positive charged surface: 423.038  Negative charged surface: 274.621  Volume: 374.375
  Hydrophobic surface: 620.248  Hydrophilic surface: 77.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.