MMsINC Database Search


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MMsINC code: MMs01251208

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H19NO4S/c1-10-7-11(2)9-15(8-10)20(18,19)13-5-3-12(4-6-13)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)/p-1/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.699 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.68598	SlogP: 0.7167	Reactive groups: 0

Topological Properties
Globularity: 0.187673	Sterimol/B1: 2.3878	Sterimol/B2: 2.95899	Sterimol/B3: 5.65525
Sterimol/B4: 7.42564	Sterimol/L: 12.8828

Surface and Volume Properties
Accessible surface: 499.82	Positive charged surface: 278.058	Negative charged surface: 221.762	Volume: 268.5
Hydrophobic surface: 306.357	Hydrophilic surface: 193.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01251207
ENAMINE-ZINC02455239