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IFLAB-ZINC04077721

 MMsINC code: MMs02013385
Type: Neutral
Formula: C19H18N4O3S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccccc1)NC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H18N4O3S2/c1-26-15-9-7-13(8-10-15)11-16(24)21-18-22-23-19(28-18)27-12-17(25)20-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,25)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=100.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.51 g/mol  logS: -7.0245  SlogP: 3.45867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182532  Sterimol/B1: 2.32506  Sterimol/B2: 3.27182  Sterimol/B3: 4.35286
  Sterimol/B4: 8.90501  Sterimol/L: 22.8206 
 
 Surface and Volume Properties
  Accessible surface: 708.859  Positive charged surface: 412.179  Negative charged surface: 296.68  Volume: 367.125
  Hydrophobic surface: 526.9  Hydrophilic surface: 181.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.