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PUBCHEM-ZINC05138403

 MMsINC code: MMs03210396
Type: Neutral
Formula: C15H26N2O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1O)CCN(CCC)CCC)C
InChI:   InChI=1/C15H26N2O3S/c1-4-9-17(10-5-2)11-8-13-6-7-15(18)14(12-13)16-21(3,19)20/h6-7,12,16,18H,4-5,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.45 g/mol  logS: -1.85179  SlogP: 2.42817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656304  Sterimol/B1: 2.85403  Sterimol/B2: 3.25408  Sterimol/B3: 3.42492
  Sterimol/B4: 8.29574  Sterimol/L: 15.1893 
 
 Surface and Volume Properties
  Accessible surface: 592.265  Positive charged surface: 387.602  Negative charged surface: 204.663  Volume: 309.375
  Hydrophobic surface: 415.65  Hydrophilic surface: 176.615
 
 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


MMs03210397
PUBCHEM-ZINC05138403