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PUBCHEM-ZINC00845840

 MMsINC code: MMs02739432
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c(CCC)c(nc1Nc1ccc(cc1)C(OC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O2S/c1-4-5-18-19(15-8-6-14(2)7-9-15)23-21(26-18)22-17-12-10-16(11-13-17)20(24)25-3/h6-13H,4-5H2,1-3H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -6.75778  SlogP: 5.60119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456723  Sterimol/B1: 2.79547  Sterimol/B2: 3.94999  Sterimol/B3: 4.01601
  Sterimol/B4: 8.364  Sterimol/L: 17.3812 
 
 Surface and Volume Properties
  Accessible surface: 661.363  Positive charged surface: 426.189  Negative charged surface: 235.174  Volume: 360.5
  Hydrophobic surface: 565.966  Hydrophilic surface: 95.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.