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CHEMDIV-ZINC04708227

 MMsINC code: MMs00942961
Type: Neutral
Formula: C19H26N2O2S
SMILES:   S1c2c(N(CC(=O)NC3CCCCC3C)C(=O)C1CC)cccc2
InChI:   InChI=1/C19H26N2O2S/c1-3-16-19(23)21(15-10-6-7-11-17(15)24-16)12-18(22)20-14-9-5-4-8-13(14)2/h6-7,10-11,13-14,16H,3-5,8-9,12H2,1-2H3,(H,20,22)/t13-,14+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.495 g/mol  logS: -5.02568  SlogP: 3.5988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927256  Sterimol/B1: 2.54512  Sterimol/B2: 2.5979  Sterimol/B3: 5.04703
  Sterimol/B4: 7.99066  Sterimol/L: 14.5397 
 
 Surface and Volume Properties
  Accessible surface: 583.236  Positive charged surface: 383.504  Negative charged surface: 199.732  Volume: 341.375
  Hydrophobic surface: 457.969  Hydrophilic surface: 125.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.