MMsINC Database Search


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MMsINC code: MMs02876509

Type: Neutral
Formula: C₁₇H₁₂O₂S

SMILES:

S(c1c2c(cccc2C(O)=O)ccc1)c1ccccc1

InChI:

InChI=1/C17H12O2S/c18-17(19)14-10-4-6-12-7-5-11-15(16(12)14)20-13-8-2-1-3-9-13/h1-11H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9224 kcal/mol

Physical Properties
Molecular Weight: 280.347 g/mol	logS: -6.07742	SlogP: 4.6892	Reactive groups: 0

Topological Properties
Globularity: 0.0832181	Sterimol/B1: 3.60161	Sterimol/B2: 3.80563	Sterimol/B3: 4.76054
Sterimol/B4: 5.30543	Sterimol/L: 14.4605

Surface and Volume Properties
Accessible surface: 478.662	Positive charged surface: 246.48	Negative charged surface: 222.584	Volume: 259.75
Hydrophobic surface: 393.498	Hydrophilic surface: 85.164

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

MMs02876510
PUBCHEM-ZINC02144096