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CHEMBLOCK-ZINC04722703

 MMsINC code: MMs00573905
Type: Neutral
Formula: C22H22N2O2S
SMILES:   S(C)c1ccc(cc1)C1N2C(C3C1C(=O)N(C3=O)c1ccccc1)CCC2
InChI:   InChI=1/C22H22N2O2S/c1-27-16-11-9-14(10-12-16)20-19-18(17-8-5-13-23(17)20)21(25)24(22(19)26)15-6-3-2-4-7-15/h2-4,6-7,9-12,17-20H,5,8,13H2,1H3/t17-,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -4.9185  SlogP: 3.8289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189276  Sterimol/B1: 2.75283  Sterimol/B2: 3.14585  Sterimol/B3: 4.74649
  Sterimol/B4: 9.74354  Sterimol/L: 13.575 
 
 Surface and Volume Properties
  Accessible surface: 607.426  Positive charged surface: 368.621  Negative charged surface: 238.804  Volume: 360.375
  Hydrophobic surface: 514.323  Hydrophilic surface: 93.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00573906
CHEMBLOCK-ZINC04722703