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IFLAB-ZINC04517672

 MMsINC code: MMs02057197
Type: Neutral
Formula: C14H14N2O2S2
SMILES:   s1ccc(C(=O)NC)c1NC(=O)c1ccc(SC)cc1
InChI:   InChI=1/C14H14N2O2S2/c1-15-13(18)11-7-8-20-14(11)16-12(17)9-3-5-10(19-2)6-4-9/h3-8H,1-2H3,(H,15,18)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.41 g/mol  logS: -4.48741  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00621267  Sterimol/B1: 1.969  Sterimol/B2: 2.37604  Sterimol/B3: 2.37727
  Sterimol/B4: 8.28601  Sterimol/L: 15.0675 
 
 Surface and Volume Properties
  Accessible surface: 529.97  Positive charged surface: 284.507  Negative charged surface: 245.463  Volume: 275.75
  Hydrophobic surface: 415.368  Hydrophilic surface: 114.602
 
 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.