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PUBCHEM-ZINC02764300

 MMsINC code: MMs02919601
Type: Neutral
Formula: C22H30N2O2S2
SMILES:   S(=O)(=O)(C1CCCCC1Sc1nc(cc(n1)C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H30N2O2S2/c1-15-14-16(2)24-21(23-15)27-19-8-6-7-9-20(19)28(25,26)18-12-10-17(11-13-18)22(3,4)5/h10-14,19-20H,6-9H2,1-5H3/t19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.626 g/mol  logS: -7.44819  SlogP: 5.26814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470742  Sterimol/B1: 3.02836  Sterimol/B2: 3.59681  Sterimol/B3: 4.641
  Sterimol/B4: 6.90652  Sterimol/L: 19.2828 
 
 Surface and Volume Properties
  Accessible surface: 690.353  Positive charged surface: 433.696  Negative charged surface: 256.657  Volume: 403.875
  Hydrophobic surface: 548.726  Hydrophilic surface: 141.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.