MMsINC Database Search


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MMsINC code: MMs02791373

Type: Ionized
Formula: C₁₆H₁₅O₂S-

SMILES:

SCc1cc(ccc1)-c1cc(ccc1)CCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9218 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.94652	SlogP: 2.73227	Reactive groups: 1

Topological Properties
Globularity: 0.157564	Sterimol/B1: 2.32193	Sterimol/B2: 2.49218	Sterimol/B3: 6.00467
Sterimol/B4: 7.27867	Sterimol/L: 14.5634

Surface and Volume Properties
Accessible surface: 525.157	Positive charged surface: 279.535	Negative charged surface: 243.133	Volume: 266.25
Hydrophobic surface: 366.267	Hydrophilic surface: 158.89

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:

MMs02791372
PUBCHEM-ZINC01256676