MMsINC Database Search


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MMsINC code: MMs00841525

Type: Ionized
Formula: C₁₄H₁₆NO₄S-

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1OCC)C(=O)[O-]

InChI:

InChI=1/C14H17NO4S/c1-3-19-12-7-5-4-6-10(12)13-15(9(2)16)11(8-20-13)14(17)18/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/p-1/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6985 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -3.08771	SlogP: 0.8932	Reactive groups: 0

Topological Properties
Globularity: 0.242456	Sterimol/B1: 2.11203	Sterimol/B2: 3.76173	Sterimol/B3: 5.6199
Sterimol/B4: 7.47043	Sterimol/L: 13.7732

Surface and Volume Properties
Accessible surface: 497.409	Positive charged surface: 275.192	Negative charged surface: 222.217	Volume: 270.5
Hydrophobic surface: 331.005	Hydrophilic surface: 166.404

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:

MMs00841524
CHEMDIV-ZINC00214953