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ASINEX-ZINC00053767

 MMsINC code: MMs00065931
Type: Neutral
Formula: C14H22N2O2S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(cc1)CCN
InChI:   InChI=1/C14H22N2O2S/c1-12-4-2-3-11-16(12)19(17,18)14-7-5-13(6-8-14)9-10-15/h5-8,12H,2-4,9-11,15H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -2.10619  SlogP: 1.75087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632385  Sterimol/B1: 2.35638  Sterimol/B2: 3.70225  Sterimol/B3: 3.8574
  Sterimol/B4: 6.10391  Sterimol/L: 16.1096 
 
 Surface and Volume Properties
  Accessible surface: 511.391  Positive charged surface: 352.259  Negative charged surface: 159.131  Volume: 271.125
  Hydrophobic surface: 383.884  Hydrophilic surface: 127.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00065932
ASINEX-ZINC00053767