MMsINC Database Search


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MMsINC code: MMs00103662

Type: Neutral
Formula: C₁₈H₂₄NO₂S+

SMILES:

S(=O)(=O)(CCc1ccc([n+](c1)C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H24NO2S/c1-14(2)17-7-9-18(10-8-17)22(20,21)12-11-16-6-5-15(3)19(4)13-16/h5-10,13-14H,11-12H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.516 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -3.78417	SlogP: 3.31849	Reactive groups: 0

Topological Properties
Globularity: 0.0845961	Sterimol/B1: 2.68169	Sterimol/B2: 3.51117	Sterimol/B3: 4.81296
Sterimol/B4: 6.72079	Sterimol/L: 17.9576

Surface and Volume Properties
Accessible surface: 598.216	Positive charged surface: 388.347	Negative charged surface: 209.869	Volume: 323.75
Hydrophobic surface: 460.486	Hydrophilic surface: 137.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.