MMsINC Database Search


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MMsINC code: MMs00289870

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H17NO4S/c1-10-5-7-14(8-6-10)19(17,18)12-4-2-3-11(9-12)13(15)16/h2-4,9-10H,5-8H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1003 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.79766	SlogP: 0.4707	Reactive groups: 0

Topological Properties
Globularity: 0.155675	Sterimol/B1: 2.34045	Sterimol/B2: 4.3526	Sterimol/B3: 4.84713
Sterimol/B4: 5.81588	Sterimol/L: 13.3451

Surface and Volume Properties
Accessible surface: 473.706	Positive charged surface: 262.404	Negative charged surface: 211.302	Volume: 253.125
Hydrophobic surface: 301.049	Hydrophilic surface: 172.657

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:

MMs00289869
ASINEX-ZINC03682968