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CHEMBRIDGE-ZINC00235382

 MMsINC code: MMs00597199
Type: Neutral
Formula: C15H15N3OS
SMILES:   s1c2ncnc(NCC(O)C)c2cc1-c1ccccc1
InChI:   InChI=1/C15H15N3OS/c1-10(19)8-16-14-12-7-13(11-5-3-2-4-6-11)20-15(12)18-9-17-14/h2-7,9-10,19H,8H2,1H3,(H,16,17,18)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -5.18024  SlogP: 3.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168068  Sterimol/B1: 2.36436  Sterimol/B2: 3.15409  Sterimol/B3: 3.32654
  Sterimol/B4: 7.57299  Sterimol/L: 15.7283 
 
 Surface and Volume Properties
  Accessible surface: 527.482  Positive charged surface: 310.314  Negative charged surface: 210.91  Volume: 269.375
  Hydrophobic surface: 373.825  Hydrophilic surface: 153.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.