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ENAMINE-ZINC06937536

 MMsINC code: MMs01713892
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(=O)Nc1n(ncc1)CC
InChI:   InChI=1/C20H22N4O3S/c1-4-24-19(12-13-21-24)22-20(25)16-6-5-7-18(14-16)28(26,27)23(3)17-10-8-15(2)9-11-17/h5-14H,4H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=93.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.53473  SlogP: 3.55522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540109  Sterimol/B1: 2.56545  Sterimol/B2: 3.76122  Sterimol/B3: 4.45404
  Sterimol/B4: 7.02158  Sterimol/L: 18.9324 
 
 Surface and Volume Properties
  Accessible surface: 667.911  Positive charged surface: 411.837  Negative charged surface: 256.074  Volume: 371.625
  Hydrophobic surface: 548.046  Hydrophilic surface: 119.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.