MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03120433

Type: Neutral
Formula: C₁₅H₁₂O₃S

SMILES:

s1c2c(c3c1cccc3)cccc2C(O)(C(O)=O)C

InChI:

InChI=1/C15H12O3S/c1-15(18,14(16)17)11-7-4-6-10-9-5-2-3-8-12(9)19-13(10)11/h2-8,18H,1H3,(H,16,17)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4258 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -4.82606	SlogP: 3.6581	Reactive groups: 0

Topological Properties
Globularity: 0.0835305	Sterimol/B1: 2.3333	Sterimol/B2: 3.34338	Sterimol/B3: 4.95035
Sterimol/B4: 6.51801	Sterimol/L: 12.7163

Surface and Volume Properties
Accessible surface: 454.476	Positive charged surface: 234.094	Negative charged surface: 208.749	Volume: 244
Hydrophobic surface: 328.211	Hydrophilic surface: 126.265

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs03120434
PUBCHEM-ZINC04419593