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ENAMINE-ZINC03443686

 MMsINC code: MMs01445856
Type: Neutral
Formula: C16H14N2O3S2
SMILES:   s1c2cc(NS(=O)(=O)c3cc(ccc3)C(=O)C)ccc2nc1C
InChI:   InChI=1/C16H14N2O3S2/c1-10(19)12-4-3-5-14(8-12)23(20,21)18-13-6-7-15-16(9-13)22-11(2)17-15/h3-9,18H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -4.03639  SlogP: 3.60812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152535  Sterimol/B1: 3.4062  Sterimol/B2: 4.18942  Sterimol/B3: 4.75969
  Sterimol/B4: 7.41367  Sterimol/L: 13.9725 
 
 Surface and Volume Properties
  Accessible surface: 555.169  Positive charged surface: 280.861  Negative charged surface: 274.308  Volume: 300.125
  Hydrophobic surface: 415.155  Hydrophilic surface: 140.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.