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ASINEX-ZINC00070264

 MMsINC code: MMs00068908
Type: Neutral
Formula: C16H18N2O2S2
SMILES:   s1cccc1C(=O)NC1CCCCC1NC(=O)c1sccc1
InChI:   InChI=1/C16H18N2O2S2/c19-15(13-7-3-9-21-13)17-11-5-1-2-6-12(11)18-16(20)14-8-4-10-22-14/h3-4,7-12H,1-2,5-6H2,(H,17,19)(H,18,20)/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -4.04074  SlogP: 3.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114331  Sterimol/B1: 2.22568  Sterimol/B2: 3.56489  Sterimol/B3: 4.04568
  Sterimol/B4: 8.94609  Sterimol/L: 14.7104 
 
 Surface and Volume Properties
  Accessible surface: 562.553  Positive charged surface: 279.38  Negative charged surface: 283.173  Volume: 303.875
  Hydrophobic surface: 503.163  Hydrophilic surface: 59.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.