MMsINC Database Search


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MMsINC code: MMs02409370

Type: Ionized
Formula: C₁₄H₁₇O₂S-

SMILES:

SC(C(=O)[O-])(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C14H18O2S/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9865 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -4.77756	SlogP: 2.4534	Reactive groups: 1

Topological Properties
Globularity: 0.213411	Sterimol/B1: 3.2568	Sterimol/B2: 3.55638	Sterimol/B3: 4.67773
Sterimol/B4: 6.25157	Sterimol/L: 12.2503

Surface and Volume Properties
Accessible surface: 448.646	Positive charged surface: 259.108	Negative charged surface: 189.538	Volume: 246.75
Hydrophobic surface: 346.125	Hydrophilic surface: 102.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02409369
NCID-ZINC04809394