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IBS-ZINC00495372

 MMsINC code: MMs01739727
Type: Neutral
Formula: C14H16N2OS2
SMILES:   S1Cc2sc3N=C4N(CCC4)C(=O)c3c2CC1(C)C
InChI:   InChI=1/C14H16N2OS2/c1-14(2)6-8-9(7-18-14)19-12-11(8)13(17)16-5-3-4-10(16)15-12/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.427 g/mol  logS: -4.23965  SlogP: 3.86197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596001  Sterimol/B1: 2.07708  Sterimol/B2: 3.91571  Sterimol/B3: 4.669
  Sterimol/B4: 5.42648  Sterimol/L: 13.8865 
 
 Surface and Volume Properties
  Accessible surface: 485.795  Positive charged surface: 304.548  Negative charged surface: 181.247  Volume: 261.75
  Hydrophobic surface: 350.207  Hydrophilic surface: 135.588
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.