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CHEMBLOCK-ZINC06668212

 MMsINC code: MMs00582416
Type: Neutral
Formula: C21H24N2OS
SMILES:   s1c2cc(NC(=O)C(C)c3ccc(cc3)CC(C)C)ccc2nc1C
InChI:   InChI=1/C21H24N2OS/c1-13(2)11-16-5-7-17(8-6-16)14(3)21(24)23-18-9-10-19-20(12-18)25-15(4)22-19/h5-10,12-14H,11H2,1-4H3,(H,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=87.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -6.31509  SlogP: 5.54539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038064  Sterimol/B1: 2.48671  Sterimol/B2: 3.33077  Sterimol/B3: 3.67356
  Sterimol/B4: 8.3134  Sterimol/L: 19.3763 
 
 Surface and Volume Properties
  Accessible surface: 648.727  Positive charged surface: 397.849  Negative charged surface: 250.877  Volume: 356.875
  Hydrophobic surface: 539.594  Hydrophilic surface: 109.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.