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NANOSIN-ZINC01510674

 MMsINC code: MMs02196697
Type: Neutral
Formula: C16H24N2O4S2
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccccc1S(=O)(=O)NC1CCCC1
InChI:   InChI=1/C16H24N2O4S2/c19-23(20,17-13-7-1-2-8-13)15-11-5-6-12-16(15)24(21,22)18-14-9-3-4-10-14/h5-6,11-14,17-18H,1-4,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.38814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.51 g/mol  logS: -2.97268  SlogP: 2.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139494  Sterimol/B1: 2.44288  Sterimol/B2: 3.9912  Sterimol/B3: 5.0448
  Sterimol/B4: 7.83544  Sterimol/L: 15.0258 
 
 Surface and Volume Properties
  Accessible surface: 558.384  Positive charged surface: 368.402  Negative charged surface: 189.981  Volume: 328
  Hydrophobic surface: 464.386  Hydrophilic surface: 93.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.