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CHEMBRIDGE-ZINC02889051

 MMsINC code: MMs00736342
Type: Neutral
Formula: C17H19N3OS
SMILES:   s1cc(c2c1ncnc2NCCO)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C17H19N3OS/c1-11(2)12-3-5-13(6-4-12)14-9-22-17-15(14)16(18-7-8-21)19-10-20-17/h3-6,9-11,21H,7-8H2,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -6.38859  SlogP: 3.8859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808645  Sterimol/B1: 3.00362  Sterimol/B2: 3.7646  Sterimol/B3: 4.66902
  Sterimol/B4: 6.80793  Sterimol/L: 14.8589 
 
 Surface and Volume Properties
  Accessible surface: 523.807  Positive charged surface: 337.357  Negative charged surface: 182.188  Volume: 303.75
  Hydrophobic surface: 370.471  Hydrophilic surface: 153.336
 
 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.