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ASINEX-ZINC00029181

 MMsINC code: MMs00059680
Type: Neutral
Formula: C12H18N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CCO)c1ccccc1
InChI:   InChI=1/C12H18N2O3S/c15-11-10-13-6-8-14(9-7-13)18(16,17)12-4-2-1-3-5-12/h1-5,15H,6-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -1.14263  SlogP: -0.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101051  Sterimol/B1: 2.68532  Sterimol/B2: 3.44575  Sterimol/B3: 4.46989
  Sterimol/B4: 5.34743  Sterimol/L: 14.662 
 
 Surface and Volume Properties
  Accessible surface: 483.929  Positive charged surface: 330.068  Negative charged surface: 153.861  Volume: 248.125
  Hydrophobic surface: 379.197  Hydrophilic surface: 104.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00059681
ASINEX-ZINC00029181