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ENAMINE-ZINC03400731

 MMsINC code: MMs01419890
Type: Neutral
Formula: C12H14N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)NCCCC
InChI:   InChI=1/C12H14N2OS/c1-2-3-6-13-12(15)9-4-5-10-11(7-9)16-8-14-10/h4-5,7-8H,2-3,6H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -3.26032  SlogP: 2.8262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132614  Sterimol/B1: 2.37549  Sterimol/B2: 2.37694  Sterimol/B3: 3.37661
  Sterimol/B4: 4.71408  Sterimol/L: 17.032 
 
 Surface and Volume Properties
  Accessible surface: 466.986  Positive charged surface: 297.184  Negative charged surface: 169.802  Volume: 227.75
  Hydrophobic surface: 345.606  Hydrophilic surface: 121.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.