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CHEMDIV-ZINC06768619

 MMsINC code: MMs01018032
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2c(CCCC2)c(C(NC(=O)Nc2cc(OC)ccc2)C)c1-n1cccc1
InChI:   InChI=1/C22H25N3O2S/c1-15(23-22(26)24-16-8-7-9-17(14-16)27-2)20-18-10-3-4-11-19(18)28-21(20)25-12-5-6-13-25/h5-9,12-15H,3-4,10-11H2,1-2H3,(H2,23,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2223 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: 0.0716678  Sterimol/B1: 1.969  Sterimol/B2: 5.75535  Sterimol/B3: 6.03709
  Sterimol/B4: 7.01407  Sterimol/L: 16.9235 
 
 Surface and Volume Properties
  Accessible surface: 669.342  Positive charged surface: 421.215  Negative charged surface: 248.127  Volume: 382.625
  Hydrophobic surface: 568.228  Hydrophilic surface: 101.114
 
 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.