MMsINC Database Search


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MMsINC code: MMs02874249

Type: Ionized
Formula: C₁₆H₁₃O₃S-

SMILES:

S(C)c1ccc(cc1)-c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C16H14O3S/c1-20-14-8-6-13(7-9-14)12-4-2-11(3-5-12)10-15(17)16(18)19/h2-9H,10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9866 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -5.45533	SlogP: 1.93697	Reactive groups: 0

Topological Properties
Globularity: 0.0371074	Sterimol/B1: 2.45784	Sterimol/B2: 2.81497	Sterimol/B3: 3.43994
Sterimol/B4: 4.89995	Sterimol/L: 17.9646

Surface and Volume Properties
Accessible surface: 524.233	Positive charged surface: 251.555	Negative charged surface: 267.514	Volume: 269.375
Hydrophobic surface: 353.738	Hydrophilic surface: 170.495

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02874248
PUBCHEM-ZINC02127773