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CHEMDIV-ZINC02299397

 MMsINC code: MMs00873390
Type: Neutral
Formula: C19H20N2OS2
SMILES:   s1c-2c(c3c1N=C(SCCC)N(CC)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C19H20N2OS2/c1-3-11-23-19-20-17-15(18(22)21(19)4-2)14-10-9-12-7-5-6-8-13(12)16(14)24-17/h5-8H,3-4,9-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -6.88203  SlogP: 5.12004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237467  Sterimol/B1: 2.18091  Sterimol/B2: 2.75093  Sterimol/B3: 3.16052
  Sterimol/B4: 8.99135  Sterimol/L: 17.5049 
 
 Surface and Volume Properties
  Accessible surface: 601.996  Positive charged surface: 380.968  Negative charged surface: 221.028  Volume: 335.125
  Hydrophobic surface: 501.521  Hydrophilic surface: 100.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.