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ASINEX-ZINC00336418

 MMsINC code: MMs00120396
Type: Neutral
Formula: C15H14N2OS
SMILES:   s1c2c(nc1NCC(O)c1ccccc1)cccc2
InChI:   InChI=1/C15H14N2OS/c18-13(11-6-2-1-3-7-11)10-16-15-17-12-8-4-5-9-14(12)19-15/h1-9,13,18H,10H2,(H,16,17)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.356 g/mol  logS: -4.03355  SlogP: 3.5373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053253  Sterimol/B1: 3.1153  Sterimol/B2: 3.60687  Sterimol/B3: 3.74646
  Sterimol/B4: 5.13225  Sterimol/L: 16.7171 
 
 Surface and Volume Properties
  Accessible surface: 508.814  Positive charged surface: 278.395  Negative charged surface: 230.419  Volume: 256.625
  Hydrophobic surface: 415.162  Hydrophilic surface: 93.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.