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NCID-ZINC04963242

 MMsINC code: MMs02419909
Type: Neutral
Formula: C16H22N2O2S
SMILES:   S(=O)(=O)(N\N=C/1\C2C(CC\1)CCCC2)c1ccc(cc1)C
InChI:   InChI=1/C16H22N2O2S/c1-12-6-9-14(10-7-12)21(19,20)18-17-16-11-8-13-4-2-3-5-15(13)16/h6-7,9-10,13,15,18H,2-5,8,11H2,1H3/b17-16+/t13-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -4.47907  SlogP: 3.22952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113193  Sterimol/B1: 2.39097  Sterimol/B2: 3.76986  Sterimol/B3: 4.48724
  Sterimol/B4: 7.60429  Sterimol/L: 15.55 
 
 Surface and Volume Properties
  Accessible surface: 554.811  Positive charged surface: 351.06  Negative charged surface: 203.751  Volume: 294
  Hydrophobic surface: 469.265  Hydrophilic surface: 85.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.