MMsINC Database Search


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MMsINC code: MMs00854277

Type: Ionized
Formula: C₁₄H₁₅O₃S-

SMILES:

S(Cc1cc2cc(oc2cc1)C(=O)[O-])CC(C)C

InChI:

InChI=1/C14H16O3S/c1-9(2)7-18-8-10-3-4-12-11(5-10)6-13(17-12)14(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8773 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -4.90917	SlogP: 2.9519	Reactive groups: 0

Topological Properties
Globularity: 0.0409234	Sterimol/B1: 2.12769	Sterimol/B2: 2.44498	Sterimol/B3: 4.14572
Sterimol/B4: 5.7987	Sterimol/L: 17.4442

Surface and Volume Properties
Accessible surface: 510.895	Positive charged surface: 281.918	Negative charged surface: 223.759	Volume: 251
Hydrophobic surface: 336.498	Hydrophilic surface: 174.397

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:

MMs00854276
CHEMDIV-ZINC00507486