MMsINC Database Search


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MMsINC code: MMs03211592

Type: Ionized
Formula: C₁₆H₁₈NO₃S-

SMILES:

S(=O)(=O)([O-])c1ccccc1CN(CC)c1cc(ccc1)C

InChI:

InChI=1/C16H19NO3S/c1-3-17(15-9-6-7-13(2)11-15)12-14-8-4-5-10-16(14)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0081 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -4.00291	SlogP: 3.19202	Reactive groups: 0

Topological Properties
Globularity: 0.220459	Sterimol/B1: 2.39405	Sterimol/B2: 4.26602	Sterimol/B3: 5.19598
Sterimol/B4: 7.85156	Sterimol/L: 13.8533

Surface and Volume Properties
Accessible surface: 527.5	Positive charged surface: 271.453	Negative charged surface: 256.048	Volume: 289.25
Hydrophobic surface: 405.575	Hydrophilic surface: 121.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03211591
PUBCHEM-ZINC05139643