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CHEMDIV-ZINC04881132

 MMsINC code: MMs00960302
Type: Neutral
Formula: C21H21N3O2S2
SMILES:   s1cccc1-c1onc(c1)C(=O)Nc1sc2CC(CCc2c1C#N)C(C)(C)C
InChI:   InChI=1/C21H21N3O2S2/c1-21(2,3)12-6-7-13-14(11-22)20(28-18(13)9-12)23-19(25)15-10-16(26-24-15)17-5-4-8-27-17/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,23,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=106.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -7.6375  SlogP: 5.73952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017523  Sterimol/B1: 2.04177  Sterimol/B2: 3.24833  Sterimol/B3: 4.83027
  Sterimol/B4: 7.30599  Sterimol/L: 21.7006 
 
 Surface and Volume Properties
  Accessible surface: 671.109  Positive charged surface: 352.202  Negative charged surface: 318.908  Volume: 377.625
  Hydrophobic surface: 481.263  Hydrophilic surface: 189.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.