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NCID-ZINC05662694

 MMsINC code: MMs02483691
Type: Neutral
Formula: C15H21NO2S2
SMILES:   S(=O)(=NC)(C1(S(=O)CC(C)=C(C1)C)C)c1ccccc1
InChI:   InChI=1/C15H21NO2S2/c1-12-10-15(3,19(17)11-13(12)2)20(18,16-4)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3/t15-,19+,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.47 g/mol  logS: -2.7941  SlogP: 3.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164916  Sterimol/B1: 3.14033  Sterimol/B2: 4.17981  Sterimol/B3: 4.7692
  Sterimol/B4: 4.92436  Sterimol/L: 13.5363 
 
 Surface and Volume Properties
  Accessible surface: 511.094  Positive charged surface: 339.817  Negative charged surface: 171.277  Volume: 291
  Hydrophobic surface: 423.301  Hydrophilic surface: 87.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.