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CHEMDIV-ZINC06901427

 MMsINC code: MMs01059286
Type: Neutral
Formula: C19H27N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)NC(CC)C)cc1
InChI:   InChI=1/C19H27N3O3S/c1-3-15(2)20-19(23)14-21-12-9-16-13-17(7-8-18(16)21)26(24,25)22-10-5-4-6-11-22/h7-9,12-13,15H,3-6,10-11,14H2,1-2H3,(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -3.26526  SlogP: 2.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395549  Sterimol/B1: 3.04962  Sterimol/B2: 4.70989  Sterimol/B3: 4.88727
  Sterimol/B4: 4.9773  Sterimol/L: 19.8759 
 
 Surface and Volume Properties
  Accessible surface: 652.22  Positive charged surface: 431.041  Negative charged surface: 215.671  Volume: 362.875
  Hydrophobic surface: 512.222  Hydrophilic surface: 139.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.