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IBS-ZINC05092799

 MMsINC code: MMs01922025
Type: Neutral
Formula: C19H21N3OS2
SMILES:   S1\C(=N/N=C/c2sccc2)\N(Cc2ccccc2)C(=O)C1CCCC
InChI:   InChI=1/C19H21N3OS2/c1-2-3-11-17-18(23)22(14-15-8-5-4-6-9-15)19(25-17)21-20-13-16-10-7-12-24-16/h4-10,12-13,17H,2-3,11,14H2,1H3/b20-13+,21-19+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.7735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -6.47701  SlogP: 5.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615693  Sterimol/B1: 3.41783  Sterimol/B2: 3.85517  Sterimol/B3: 4.00717
  Sterimol/B4: 7.58335  Sterimol/L: 18.3784 
 
 Surface and Volume Properties
  Accessible surface: 628.506  Positive charged surface: 364.146  Negative charged surface: 264.36  Volume: 355.875
  Hydrophobic surface: 499.503  Hydrophilic surface: 129.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.