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ENAMINE-ZINC06842671

 MMsINC code: MMs01703386
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)N(C)C)c2ccccc2)n1CC
InChI:   InChI=1/C18H20N4OS2/c1-4-22-16(14-11-8-12-24-14)19-20-18(22)25-15(17(23)21(2)3)13-9-6-5-7-10-13/h5-12,15H,4H2,1-3H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -5.97043  SlogP: 4.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902717  Sterimol/B1: 2.51593  Sterimol/B2: 2.98769  Sterimol/B3: 5.18317
  Sterimol/B4: 7.7104  Sterimol/L: 17.5781 
 
 Surface and Volume Properties
  Accessible surface: 611.781  Positive charged surface: 377.858  Negative charged surface: 233.923  Volume: 350.625
  Hydrophobic surface: 528.435  Hydrophilic surface: 83.346
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.