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CHEMBRIDGE-ZINC00693890

 MMsINC code: MMs00640864
Type: Neutral
Formula: C21H21N3O2S2
SMILES:   s1c2cc(NC(=O)c3ccccc3C)ccc2nc1SCC(=O)N1CCCC1
InChI:   InChI=1/C21H21N3O2S2/c1-14-6-2-3-7-16(14)20(26)22-15-8-9-17-18(12-15)28-21(23-17)27-13-19(25)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -6.756  SlogP: 4.57152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00978502  Sterimol/B1: 2.51168  Sterimol/B2: 2.5249  Sterimol/B3: 3.68809
  Sterimol/B4: 6.51055  Sterimol/L: 22.7604 
 
 Surface and Volume Properties
  Accessible surface: 697.416  Positive charged surface: 414.062  Negative charged surface: 283.354  Volume: 379.5
  Hydrophobic surface: 577.645  Hydrophilic surface: 119.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.