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CHEMBLOCK-ZINC01062928

 MMsINC code: MMs00512141
Type: Neutral
Formula: C18H19N3OS2
SMILES:   s1c2cc(N)ccc2nc1SCC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C18H19N3OS2/c1-11(2)12-3-6-14(7-4-12)20-17(22)10-23-18-21-15-8-5-13(19)9-16(15)24-18/h3-9,11H,10,19H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.502 g/mol  logS: -6.9148  SlogP: 4.7327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155796  Sterimol/B1: 2.493  Sterimol/B2: 3.03843  Sterimol/B3: 4.21182
  Sterimol/B4: 5.42692  Sterimol/L: 21.502 
 
 Surface and Volume Properties
  Accessible surface: 634.197  Positive charged surface: 374.852  Negative charged surface: 259.346  Volume: 332.5
  Hydrophobic surface: 431.753  Hydrophilic surface: 202.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.