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PUBCHEM-ZINC01342452

 MMsINC code: MMs02798070
Type: Neutral
Formula: C14H17N3OS
SMILES:   S(CC(=O)N)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C14H17N3OS/c1-14(2,3)13-16-10-7-5-4-6-9(10)12(17-13)19-8-11(15)18/h4-7H,8H2,1-3H3,(H2,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -4.34324  SlogP: 2.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779933  Sterimol/B1: 2.37483  Sterimol/B2: 2.55533  Sterimol/B3: 4.8744
  Sterimol/B4: 9.08543  Sterimol/L: 13.8262 
 
 Surface and Volume Properties
  Accessible surface: 507.762  Positive charged surface: 310.165  Negative charged surface: 192.061  Volume: 267
  Hydrophobic surface: 300.502  Hydrophilic surface: 207.26
 
 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.