MMsINC Database Search


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MMsINC code: MMs03370904

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

SCc1ccccc1-c1ccccc1CC(O)=O

InChI:

InChI=1/C15H14O2S/c16-15(17)9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-18/h1-8,18H,9-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4701 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.80415	SlogP: 3.67687	Reactive groups: 1

Topological Properties
Globularity: 0.450905	Sterimol/B1: 3.66072	Sterimol/B2: 4.52289	Sterimol/B3: 4.87657
Sterimol/B4: 6.31014	Sterimol/L: 12.1445

Surface and Volume Properties
Accessible surface: 463.784	Positive charged surface: 263.328	Negative charged surface: 199.893	Volume: 246.625
Hydrophobic surface: 333.727	Hydrophilic surface: 130.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03370905
PUBCHEM-ZINC05751565