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MMsINC code: MMs03075969

Type: Neutral
Formula: C₁₉H₃₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)CCCN(CCCC)CCCC)C

InChI:

InChI=1/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5552 kcal/mol

Physical Properties
Molecular Weight: 370.558 g/mol	logS: -3.38371	SlogP: 3.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0360334	Sterimol/B1: 2.21159	Sterimol/B2: 3.28393	Sterimol/B3: 3.74061
Sterimol/B4: 10.7131	Sterimol/L: 19.9047

Surface and Volume Properties
Accessible surface: 719.57	Positive charged surface: 492.542	Negative charged surface: 227.028	Volume: 380.5
Hydrophobic surface: 541.762	Hydrophilic surface: 177.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03075970
PUBCHEM-ZINC03782823