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NANOSIN-ZINC04749160

 MMsINC code: MMs02211673
Type: Neutral
Formula: C15H24N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(OCC)ccc1OCC
InChI:   InChI=1/C15H24N2O4S/c1-4-20-13-6-7-14(21-5-2)15(12-13)22(18,19)17-10-8-16(3)9-11-17/h6-7,12H,4-5,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.433 g/mol  logS: -2.10035  SlogP: 1.4201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059213  Sterimol/B1: 2.67191  Sterimol/B2: 2.84342  Sterimol/B3: 4.70417
  Sterimol/B4: 8.37188  Sterimol/L: 16.588 
 
 Surface and Volume Properties
  Accessible surface: 566.756  Positive charged surface: 421.328  Negative charged surface: 145.428  Volume: 309.375
  Hydrophobic surface: 459.144  Hydrophilic surface: 107.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02211674
NANOSIN-ZINC04749160