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IFLAB-ZINC04553718

 MMsINC code: MMs02058861
Type: Neutral
Formula: C17H22N2O3S3
SMILES:   s1cccc1C(S(=O)(=O)c1sccc1)CNC(=O)NC1CCCCC1
InChI:   InChI=1/C17H22N2O3S3/c20-17(19-13-6-2-1-3-7-13)18-12-15(14-8-4-10-23-14)25(21,22)16-9-5-11-24-16/h4-5,8-11,13,15H,1-3,6-7,12H2,(H2,18,19,20)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.572 g/mol  logS: -4.55008  SlogP: 4.052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544509  Sterimol/B1: 2.78839  Sterimol/B2: 2.8522  Sterimol/B3: 4.83385
  Sterimol/B4: 7.99443  Sterimol/L: 18.0761 
 
 Surface and Volume Properties
  Accessible surface: 630.916  Positive charged surface: 367.692  Negative charged surface: 263.224  Volume: 349.875
  Hydrophobic surface: 533.007  Hydrophilic surface: 97.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.