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ENAMINE-ZINC00087742

 MMsINC code: MMs01223584
Type: Neutral
Formula: C16H14N2O3S
SMILES:   s1c2ncnc(Oc3cc(ccc3)C(OC)=O)c2c(C)c1C
InChI:   InChI=1/C16H14N2O3S/c1-9-10(2)22-15-13(9)14(17-8-18-15)21-12-6-4-5-11(7-12)16(19)20-3/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -5.50223  SlogP: 3.88704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879904  Sterimol/B1: 2.46423  Sterimol/B2: 2.84433  Sterimol/B3: 4.70716
  Sterimol/B4: 6.61737  Sterimol/L: 16.789 
 
 Surface and Volume Properties
  Accessible surface: 549.483  Positive charged surface: 343.245  Negative charged surface: 200.969  Volume: 286
  Hydrophobic surface: 440.157  Hydrophilic surface: 109.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.