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CHEMDIV-ZINC07001228

 MMsINC code: MMs01069548
Type: Neutral
Formula: C22H27N3O2S
SMILES:   s1cccc1C(NC(=O)NC=1c2c(cccc2)C(=O)N(C=1)CC(C)C)C(C)C
InChI:   InChI=1/C22H27N3O2S/c1-14(2)12-25-13-18(16-8-5-6-9-17(16)21(25)26)23-22(27)24-20(15(3)4)19-10-7-11-28-19/h5-11,13-15,20H,12H2,1-4H3,(H2,23,24,27)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=78.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -4.9354  SlogP: 4.9503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895035  Sterimol/B1: 2.80924  Sterimol/B2: 3.98614  Sterimol/B3: 5.50162
  Sterimol/B4: 7.63529  Sterimol/L: 17.5465 
 
 Surface and Volume Properties
  Accessible surface: 673.388  Positive charged surface: 410.802  Negative charged surface: 262.587  Volume: 389
  Hydrophobic surface: 540.5  Hydrophilic surface: 132.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.