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NCID-ZINC05217861

 MMsINC code: MMs02450127
Type: Neutral
Formula: C17H22N2O4S
SMILES:   S(=O)(=O)(N\N=C/1\C2C(CCC\1)C2C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H22N2O4S/c1-3-23-17(20)16-13-5-4-6-14(15(13)16)18-19-24(21,22)12-9-7-11(2)8-10-12/h7-10,13,15-16,19H,3-6H2,1-2H3/b18-14-/t13-,15-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -3.73872  SlogP: 2.23852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985429  Sterimol/B1: 3.18767  Sterimol/B2: 3.6121  Sterimol/B3: 5.5422
  Sterimol/B4: 6.04839  Sterimol/L: 17.8639 
 
 Surface and Volume Properties
  Accessible surface: 610.796  Positive charged surface: 370.43  Negative charged surface: 240.366  Volume: 322
  Hydrophobic surface: 474.94  Hydrophilic surface: 135.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.