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PUBCHEM-ZINC03875289

 MMsINC code: MMs03082916
Type: Neutral
Formula: C14H18N2O2S
SMILES:   S(=O)(=O)(NCCCCN)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H18N2O2S/c15-10-3-4-11-16-19(17,18)14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9,16H,3-4,10-11,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.376 g/mol  logS: -3.19564  SlogP: 1.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15228  Sterimol/B1: 2.5363  Sterimol/B2: 3.06681  Sterimol/B3: 5.62689
  Sterimol/B4: 7.1504  Sterimol/L: 14.1559 
 
 Surface and Volume Properties
  Accessible surface: 514.927  Positive charged surface: 314.809  Negative charged surface: 190.581  Volume: 264
  Hydrophobic surface: 373.29  Hydrophilic surface: 141.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03082917
PUBCHEM-ZINC03875289