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ENAMINE-ZINC03551250

 MMsINC code: MMs01503626
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1[nH]nc(n1)-c1ccc(cc1)CC
InChI:   InChI=1/C17H17N3O3S/c1-3-11-4-6-12(7-5-11)15-18-17(20-19-15)24-10-13-8-9-14(23-13)16(21)22-2/h4-9H,3,10H2,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -7.33544  SlogP: 3.97237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049203  Sterimol/B1: 2.16408  Sterimol/B2: 3.56555  Sterimol/B3: 4.66942
  Sterimol/B4: 7.64229  Sterimol/L: 19.6177 
 
 Surface and Volume Properties
  Accessible surface: 636.588  Positive charged surface: 397.193  Negative charged surface: 239.394  Volume: 319.75
  Hydrophobic surface: 433.139  Hydrophilic surface: 203.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.