MMsINC Database Search


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MMsINC code: MMs01288043

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CCCC)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H19NO4S/c1-2-3-5-13-8-10-15(11-9-13)18-23(21,22)16-7-4-6-14(12-16)17(19)20/h4,6-12,18H,2-3,5H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8732 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -5.29615	SlogP: 2.19347	Reactive groups: 0

Topological Properties
Globularity: 0.0751696	Sterimol/B1: 3.16545	Sterimol/B2: 4.18894	Sterimol/B3: 4.56151
Sterimol/B4: 5.35813	Sterimol/L: 17.4701

Surface and Volume Properties
Accessible surface: 574.691	Positive charged surface: 315.058	Negative charged surface: 259.633	Volume: 310.25
Hydrophobic surface: 379.302	Hydrophilic surface: 195.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01288042
ENAMINE-ZINC02859163