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CHEMDIV-ZINC06768699

 MMsINC code: MMs01018101
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2c(CCCC2)c(C(NC(=O)Nc2ccc(OC)cc2)C)c1-n1cccc1
InChI:   InChI=1/C22H25N3O2S/c1-15(23-22(26)24-16-9-11-17(27-2)12-10-16)20-18-7-3-4-8-19(18)28-21(20)25-13-5-6-14-25/h5-6,9-15H,3-4,7-8H2,1-2H3,(H2,23,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.78859  SlogP: 5.40434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577493  Sterimol/B1: 2.03693  Sterimol/B2: 5.83915  Sterimol/B3: 6.46987
  Sterimol/B4: 6.64867  Sterimol/L: 18.2421 
 
 Surface and Volume Properties
  Accessible surface: 668.709  Positive charged surface: 423.062  Negative charged surface: 245.647  Volume: 381.125
  Hydrophobic surface: 565.141  Hydrophilic surface: 103.568
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.