MMsINC Database Search


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MMsINC code: MMs02404211

Type: Ionized
Formula: C₁₆H₁₅O₂S-

SMILES:

SCCC(C(=O)[O-])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O2S/c17-15(18)16(11-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,19H,11-12H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8168 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.38345	SlogP: 2.0425	Reactive groups: 1

Topological Properties
Globularity: 0.243605	Sterimol/B1: 2.28702	Sterimol/B2: 3.30754	Sterimol/B3: 5.32269
Sterimol/B4: 8.55691	Sterimol/L: 11.8307

Surface and Volume Properties
Accessible surface: 482.393	Positive charged surface: 246.064	Negative charged surface: 236.329	Volume: 267.625
Hydrophobic surface: 366.779	Hydrophilic surface: 115.614

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

MMs02404210
NCID-ZINC04775688