MMsINC Database Search


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MMsINC code: MMs03786622

Type: Ionized
Formula: C₁₈H₁₈NO₄S-

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H19NO4S/c20-18(21)16-10-12-19(13-11-16)24(22,23)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-9,16H,10-13H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7306 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.28997	SlogP: 1.5042	Reactive groups: 0

Topological Properties
Globularity: 0.130028	Sterimol/B1: 3.81634	Sterimol/B2: 4.06106	Sterimol/B3: 4.76561
Sterimol/B4: 6.10714	Sterimol/L: 14.6839

Surface and Volume Properties
Accessible surface: 556.299	Positive charged surface: 302.763	Negative charged surface: 249.527	Volume: 314
Hydrophobic surface: 410.419	Hydrophilic surface: 145.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03786621
PUBCHEM-ZINC06535583