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ENAMINE-ZINC02437945

 MMsINC code: MMs01250980
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2cc(ccc2C)C)n1CC
InChI:   InChI=1/C18H20N4OS2/c1-4-22-17(15-6-5-9-24-15)20-21-18(22)25-11-16(23)19-14-10-12(2)7-8-13(14)3/h5-10H,4,11H2,1-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -6.76677  SlogP: 4.64054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026787  Sterimol/B1: 2.00562  Sterimol/B2: 2.73448  Sterimol/B3: 4.76488
  Sterimol/B4: 6.99327  Sterimol/L: 20.0569 
 
 Surface and Volume Properties
  Accessible surface: 644.237  Positive charged surface: 366.398  Negative charged surface: 277.839  Volume: 350.75
  Hydrophobic surface: 524.233  Hydrophilic surface: 120.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.