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CHEMBRIDGE-ZINC01131687

 MMsINC code: MMs00667342
Type: Neutral
Formula: C21H21N3O2S2
SMILES:   s1c2cc(NC(=O)CCC)ccc2nc1SCC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C21H21N3O2S2/c1-2-5-19(25)22-15-8-9-16-18(12-15)28-21(23-16)27-13-20(26)24-11-10-14-6-3-4-7-17(14)24/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=93.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -6.69388  SlogP: 4.71627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910252  Sterimol/B1: 2.72428  Sterimol/B2: 3.10044  Sterimol/B3: 4.95894
  Sterimol/B4: 5.62623  Sterimol/L: 21.7076 
 
 Surface and Volume Properties
  Accessible surface: 682.693  Positive charged surface: 405.428  Negative charged surface: 277.265  Volume: 377.75
  Hydrophobic surface: 525.539  Hydrophilic surface: 157.154
 
 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.