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ENAMINE-ZINC04601105

 MMsINC code: MMs01550288
Type: Neutral
Formula: C20H17N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1N
InChI:   InChI=1/C20H17N5OS2/c21-25-19(17-11-6-12-27-17)23-24-20(25)28-13-18(26)22-16-10-5-4-9-15(16)14-7-2-1-3-8-14/h1-12H,13,21H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -8.31747  SlogP: 4.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146927  Sterimol/B1: 2.55854  Sterimol/B2: 2.77251  Sterimol/B3: 3.15427
  Sterimol/B4: 9.54236  Sterimol/L: 19.8469 
 
 Surface and Volume Properties
  Accessible surface: 673.044  Positive charged surface: 336.792  Negative charged surface: 332.295  Volume: 368.875
  Hydrophobic surface: 513.342  Hydrophilic surface: 159.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.