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IFLAB-ZINC00213984

 MMsINC code: MMs01977506
Type: Neutral
Formula: C13H12N4O2S
SMILES:   S(CC(=O)N)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C
InChI:   InChI=1/C13H12N4O2S/c1-17-12(19)11-10(16-13(17)20-6-9(14)18)7-4-2-3-5-8(7)15-11/h2-5,15H,6H2,1H3,(H2,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.331 g/mol  logS: -3.85468  SlogP: 1.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00949859  Sterimol/B1: 2.37666  Sterimol/B2: 2.37852  Sterimol/B3: 2.43951
  Sterimol/B4: 8.5902  Sterimol/L: 14.1245 
 
 Surface and Volume Properties
  Accessible surface: 488.74  Positive charged surface: 302.402  Negative charged surface: 181.072  Volume: 253.375
  Hydrophobic surface: 274.673  Hydrophilic surface: 214.067
 
 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.