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CHEMDIV-ZINC06942715

 MMsINC code: MMs01066748
Type: Neutral
Formula: C18H26N2O2S2
SMILES:   S1c2c(NC(=O)C1C(C(=O)NCCCSCCCC)C)cccc2
InChI:   InChI=1/C18H26N2O2S2/c1-3-4-11-23-12-7-10-19-17(21)13(2)16-18(22)20-14-8-5-6-9-15(14)24-16/h5-6,8-9,13,16H,3-4,7,10-12H2,1-2H3,(H,19,21)(H,20,22)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.55 g/mol  logS: -5.25132  SlogP: 3.7751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329212  Sterimol/B1: 2.65144  Sterimol/B2: 4.74787  Sterimol/B3: 5.15342
  Sterimol/B4: 5.55069  Sterimol/L: 20.8151 
 
 Surface and Volume Properties
  Accessible surface: 671.498  Positive charged surface: 439.028  Negative charged surface: 232.47  Volume: 354.5
  Hydrophobic surface: 480.807  Hydrophilic surface: 190.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.