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COMGENEX-ZINC04919765

 MMsINC code: MMs01168824
Type: Neutral
Formula: C20H26N2O3S2
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)C)CC(C)C)c1ccccc1
InChI:   InChI=1/C20H26N2O3S2/c1-15(2)13-21(27(3,24)25)14-19(23)22-11-9-18-17(10-12-26-18)20(22)16-7-5-4-6-8-16/h4-8,10,12,15,20H,9,11,13-14H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -3.79825  SlogP: 3.23527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124921  Sterimol/B1: 3.58126  Sterimol/B2: 4.52574  Sterimol/B3: 5.5046
  Sterimol/B4: 5.8095  Sterimol/L: 14.2875 
 
 Surface and Volume Properties
  Accessible surface: 638.736  Positive charged surface: 356.693  Negative charged surface: 282.043  Volume: 380.375
  Hydrophobic surface: 527.042  Hydrophilic surface: 111.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.