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IFLAB-ZINC03911876

 MMsINC code: MMs02006914
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1cccc1C(=O)NCCc1cc2c(nc1O)c(C)c(cc2)C
InChI:   InChI=1/C18H18N2O2S/c1-11-5-6-13-10-14(17(21)20-16(13)12(11)2)7-8-19-18(22)15-4-3-9-23-15/h3-6,9-10H,7-8H2,1-2H3,(H,19,22)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -4.33929  SlogP: 3.59121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367943  Sterimol/B1: 3.13317  Sterimol/B2: 4.09407  Sterimol/B3: 4.22172
  Sterimol/B4: 4.45972  Sterimol/L: 19.0571 
 
 Surface and Volume Properties
  Accessible surface: 581.755  Positive charged surface: 313.593  Negative charged surface: 263.19  Volume: 311
  Hydrophobic surface: 471.352  Hydrophilic surface: 110.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.