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ENAMINE-ZINC03360140

 MMsINC code: MMs01395397
Type: Neutral
Formula: C14H13N3OS
SMILES:   s1c2ncnc(NCC(O)c3ccccc3)c2cc1
InChI:   InChI=1/C14H13N3OS/c18-12(10-4-2-1-3-5-10)8-15-13-11-6-7-19-14(11)17-9-16-13/h1-7,9,12,18H,8H2,(H,15,16,17)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -4.22575  SlogP: 2.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746763  Sterimol/B1: 3.53397  Sterimol/B2: 3.73504  Sterimol/B3: 4.28474
  Sterimol/B4: 4.77683  Sterimol/L: 16.0149 
 
 Surface and Volume Properties
  Accessible surface: 501.633  Positive charged surface: 270.023  Negative charged surface: 225.662  Volume: 253.5
  Hydrophobic surface: 374.291  Hydrophilic surface: 127.342
 
 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.