MMsINC Database Search


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MMsINC code: MMs01691223

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(C(C(=O)[O-])C)CC(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C14H19NO4S/c1-10(14(17)18)20-9-13(16)15-8-7-11-3-5-12(19-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.861 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -3.21824	SlogP: 0.22547	Reactive groups: 0

Topological Properties
Globularity: 0.0213116	Sterimol/B1: 2.80076	Sterimol/B2: 3.20125	Sterimol/B3: 3.4483
Sterimol/B4: 5.28393	Sterimol/L: 19.0746

Surface and Volume Properties
Accessible surface: 556.884	Positive charged surface: 346.064	Negative charged surface: 210.82	Volume: 279.375
Hydrophobic surface: 377.581	Hydrophilic surface: 179.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01691222
ENAMINE-ZINC06650258