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IBS-ZINC02233368

 MMsINC code: MMs01811029
Type: Neutral
Formula: C19H22N2OS2
SMILES:   s1c2N=C(SCc3cc(ccc3C)C)N(CC)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H22N2OS2/c1-6-21-18(22)16-13(4)14(5)24-17(16)20-19(21)23-10-15-9-11(2)7-8-12(15)3/h7-9H,6,10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.53 g/mol  logS: -6.61512  SlogP: 5.64478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099876  Sterimol/B1: 2.468  Sterimol/B2: 4.08087  Sterimol/B3: 4.72471
  Sterimol/B4: 8.52332  Sterimol/L: 16.8123 
 
 Surface and Volume Properties
  Accessible surface: 621.458  Positive charged surface: 369.233  Negative charged surface: 252.225  Volume: 346.375
  Hydrophobic surface: 551.468  Hydrophilic surface: 69.99
 
 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.