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NANOSIN-ZINC01512955

 MMsINC code: MMs02197585
Type: Neutral
Formula: C17H19NO4S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C17H19NO4S2/c1-2-22-17(19)15-13-10-6-7-11-14(13)23-16(15)18-24(20,21)12-8-4-3-5-9-12/h3-5,8-9,18H,2,6-7,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.474 g/mol  logS: -4.80948  SlogP: 3.60434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18274  Sterimol/B1: 2.45236  Sterimol/B2: 2.7798  Sterimol/B3: 6.03924
  Sterimol/B4: 10.3291  Sterimol/L: 12.8435 
 
 Surface and Volume Properties
  Accessible surface: 594.17  Positive charged surface: 358.739  Negative charged surface: 235.432  Volume: 319.375
  Hydrophobic surface: 463.494  Hydrophilic surface: 130.676
 
 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.