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IFLAB-ZINC04585866

 MMsINC code: MMs02063959
Type: Neutral
Formula: C15H16N2O2S2
SMILES:   s1ccc(C(=O)NC)c1NC(=O)c1ccc(SCC)cc1
InChI:   InChI=1/C15H16N2O2S2/c1-3-20-11-6-4-10(5-7-11)13(18)17-15-12(8-9-21-15)14(19)16-2/h4-9H,3H2,1-2H3,(H,16,19)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.437 g/mol  logS: -4.81462  SlogP: 3.472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00703424  Sterimol/B1: 2.37509  Sterimol/B2: 2.37713  Sterimol/B3: 3.7383
  Sterimol/B4: 6.85089  Sterimol/L: 16.2996 
 
 Surface and Volume Properties
  Accessible surface: 561.388  Positive charged surface: 326.099  Negative charged surface: 235.289  Volume: 293.125
  Hydrophobic surface: 430.973  Hydrophilic surface: 130.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.