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ENAMINE-ZINC02659310

 MMsINC code: MMs01281094
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   s1cc(nc1CN1S(=O)(=O)c2c(cccc2)C1=O)-c1ccc(cc1)C(CC)C
InChI:   InChI=1/C21H20N2O3S2/c1-3-14(2)15-8-10-16(11-9-15)18-13-27-20(22-18)12-23-21(24)17-6-4-5-7-19(17)28(23,25)26/h4-11,13-14H,3,12H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=57.4607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -6.71058  SlogP: 4.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609779  Sterimol/B1: 2.99754  Sterimol/B2: 3.1421  Sterimol/B3: 5.13052
  Sterimol/B4: 7.54798  Sterimol/L: 18.6781 
 
 Surface and Volume Properties
  Accessible surface: 659.114  Positive charged surface: 348.105  Negative charged surface: 311.009  Volume: 369.375
  Hydrophobic surface: 514.855  Hydrophilic surface: 144.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.