MMsINC Database Search


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MMsINC code: MMs00051635

Type: Ionized
Formula: C₁₆H₁₈NO₃S-

SMILES:

S(CCn1c(cc(C(=O)[O-])c1C)-c1ccccc1)CCO

InChI:

InChI=1/C16H19NO3S/c1-12-14(16(19)20)11-15(13-5-3-2-4-6-13)17(12)7-9-21-10-8-18/h2-6,11,18H,7-10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9908 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.44987	SlogP: 1.81892	Reactive groups: 0

Topological Properties
Globularity: 0.0976807	Sterimol/B1: 2.79352	Sterimol/B2: 3.06679	Sterimol/B3: 3.92259
Sterimol/B4: 10.08	Sterimol/L: 14.7574

Surface and Volume Properties
Accessible surface: 561.242	Positive charged surface: 331.994	Negative charged surface: 229.248	Volume: 293.25
Hydrophobic surface: 379.952	Hydrophilic surface: 181.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00051634
APOLLO-ZINC02380623