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CHEMBRIDGE-ZINC01075807

 MMsINC code: MMs00658980
Type: Neutral
Formula: C14H19N5OS
SMILES:   S(C(CC)C(=O)Nc1ccc(cc1C)C)c1nc([nH]n1)N
InChI:   InChI=1/C14H19N5OS/c1-4-11(21-14-17-13(15)18-19-14)12(20)16-10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3,(H,16,20)(H3,15,17,18,19)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.406 g/mol  logS: -5.08894  SlogP: 2.51314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156317  Sterimol/B1: 2.51107  Sterimol/B2: 3.94081  Sterimol/B3: 4.78673
  Sterimol/B4: 9.91062  Sterimol/L: 14.4017 
 
 Surface and Volume Properties
  Accessible surface: 564.954  Positive charged surface: 366.102  Negative charged surface: 198.852  Volume: 287
  Hydrophobic surface: 342.65  Hydrophilic surface: 222.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.