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ENAMINE-ZINC05268675

 MMsINC code: MMs01606207
Type: Neutral
Formula: C16H15N3OS
SMILES:   s1cccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C16H15N3OS/c1-12(18-16(20)15-3-2-10-21-15)13-4-6-14(7-5-13)19-9-8-17-11-19/h2-12H,1H3,(H,18,20)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -3.75488  SlogP: 3.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540999  Sterimol/B1: 2.30382  Sterimol/B2: 2.32921  Sterimol/B3: 4.52994
  Sterimol/B4: 7.38594  Sterimol/L: 16.893 
 
 Surface and Volume Properties
  Accessible surface: 540.28  Positive charged surface: 284.08  Negative charged surface: 256.199  Volume: 284.375
  Hydrophobic surface: 444.71  Hydrophilic surface: 95.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.