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CHEMDIV-ZINC06817757

 MMsINC code: MMs01041292
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1c(nnc1S(=O)(=O)NCc1ccccc1)NC(=O)CCc1ccccc1
InChI:   InChI=1/C18H18N4O3S2/c23-16(12-11-14-7-3-1-4-8-14)20-17-21-22-18(26-17)27(24,25)19-13-15-9-5-2-6-10-15/h1-10,19H,11-13H2,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -5.44409  SlogP: 2.85427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275424  Sterimol/B1: 3.57418  Sterimol/B2: 3.59992  Sterimol/B3: 4.14355
  Sterimol/B4: 6.08055  Sterimol/L: 21.9159 
 
 Surface and Volume Properties
  Accessible surface: 675.707  Positive charged surface: 341.52  Negative charged surface: 334.187  Volume: 352
  Hydrophobic surface: 492.767  Hydrophilic surface: 182.94
 
 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.