MMsINC Database Search


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MMsINC code: MMs00065741

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC1CCC(CC1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H19NO4S/c1-10-2-8-13(9-3-10)20(18,19)15-12-6-4-11(5-7-12)14(16)17/h2-3,8-9,11-12,15H,4-7H2,1H3,(H,16,17)/p-1/t11-,12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.09865 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.66547	SlogP: 0.58202	Reactive groups: 0

Topological Properties
Globularity: 0.121948	Sterimol/B1: 3.21155	Sterimol/B2: 3.51472	Sterimol/B3: 3.76561
Sterimol/B4: 7.38554	Sterimol/L: 14.8868

Surface and Volume Properties
Accessible surface: 505.998	Positive charged surface: 288.402	Negative charged surface: 217.596	Volume: 268.625
Hydrophobic surface: 343.028	Hydrophilic surface: 162.97

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:

MMs00065740
ASINEX-ZINC00053201