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ENAMINE-ZINC01094912

 MMsINC code: MMs01238068
Type: Neutral
Formula: C14H14N2O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C14H14N2O3S2/c1-10(17)16-7-6-11-9-12(4-5-13(11)16)15-21(18,19)14-3-2-8-20-14/h2-5,8-9,15H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.409 g/mol  logS: -3.29906  SlogP: 2.45787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202944  Sterimol/B1: 2.35084  Sterimol/B2: 4.26725  Sterimol/B3: 5.03304
  Sterimol/B4: 6.53741  Sterimol/L: 13.548 
 
 Surface and Volume Properties
  Accessible surface: 504.698  Positive charged surface: 269.607  Negative charged surface: 235.091  Volume: 273.25
  Hydrophobic surface: 379.499  Hydrophilic surface: 125.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.