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ENAMINE-ZINC03344712

 MMsINC code: MMs01385427
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)NCCC
InChI:   InChI=1/C11H12N2OS/c1-2-5-12-11(14)8-3-4-9-10(6-8)15-7-13-9/h3-4,6-7H,2,5H2,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -2.7451  SlogP: 2.4361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012998  Sterimol/B1: 2.37569  Sterimol/B2: 2.37629  Sterimol/B3: 3.9015
  Sterimol/B4: 3.99865  Sterimol/L: 15.7073 
 
 Surface and Volume Properties
  Accessible surface: 438.848  Positive charged surface: 271.062  Negative charged surface: 167.787  Volume: 209
  Hydrophobic surface: 317  Hydrophilic surface: 121.848
 
 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.