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CHEMDIV-ZINC03037006

 MMsINC code: MMs00906278
Type: Neutral
Formula: C19H26N2O2S2
SMILES:   S1c2c(NC(=O)C1CC(=O)NCCCSC1CCCCC1)cccc2
InChI:   InChI=1/C19H26N2O2S2/c22-18(20-11-6-12-24-14-7-2-1-3-8-14)13-17-19(23)21-15-9-4-5-10-16(15)25-17/h4-5,9-10,14,17H,1-3,6-8,11-13H2,(H,20,22)(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.561 g/mol  logS: -5.47649  SlogP: 4.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358249  Sterimol/B1: 2.57527  Sterimol/B2: 3.09745  Sterimol/B3: 5.05688
  Sterimol/B4: 7.42124  Sterimol/L: 19.6742 
 
 Surface and Volume Properties
  Accessible surface: 668.556  Positive charged surface: 439.672  Negative charged surface: 228.884  Volume: 363.75
  Hydrophobic surface: 506.648  Hydrophilic surface: 161.908
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.