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CHEMDIV-ZINC05050815

MMsINC code: MMs00983427

Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1c-2c(cc1C(=O)NCCCN1CCCC1=O)COc1c-2cccc1
InChI:   InChI=1/C19H20N2O3S/c22-17-7-3-9-21(17)10-4-8-20-19(23)16-11-13-12-24-15-6-2-1-5-14(15)18(13)25-16/h1-2,5-6,11H,3-4,7-10,12H2,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.40652  SlogP: 3.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228961  Sterimol/B1: 2.54337  Sterimol/B2: 3.59137  Sterimol/B3: 3.83287
  Sterimol/B4: 7.94383  Sterimol/L: 19.2549 
 
 Surface and Volume Properties
  Accessible surface: 626.398  Positive charged surface: 397.754  Negative charged surface: 228.644  Volume: 332.5
  Hydrophobic surface: 514.69  Hydrophilic surface: 111.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.