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IBS-ZINC06764542

 MMsINC code: MMs01971962
Type: Neutral
Formula: C17H22N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCCCC)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H22N2O3S/c1-5-6-9-18-16(20)15-11(2)19-17(23-15)12-7-8-13(21-3)14(10-12)22-4/h7-8,10H,5-6,9H2,1-4H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -4.69757  SlogP: 3.66562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0099993  Sterimol/B1: 2.37553  Sterimol/B2: 2.51361  Sterimol/B3: 3.25701
  Sterimol/B4: 7.8442  Sterimol/L: 19.075 
 
 Surface and Volume Properties
  Accessible surface: 630.633  Positive charged surface: 463.431  Negative charged surface: 167.203  Volume: 324.875
  Hydrophobic surface: 536.063  Hydrophilic surface: 94.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.