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MMsINC code: MMs00764984

Type: Neutral
Formula: C₁₄H₁₂O₄S

SMILES:

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

InChI:

InChI=1/C14H12O4S/c1-8(13(15)16)19-11-7-3-5-9-4-2-6-10(12(9)11)14(17)18/h2-8H,1H3,(H,15,16)(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6881 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -4.57661	SlogP: 3.1032	Reactive groups: 0

Topological Properties
Globularity: 0.0744319	Sterimol/B1: 2.35173	Sterimol/B2: 3.88777	Sterimol/B3: 4.2239
Sterimol/B4: 6.21873	Sterimol/L: 12.9537

Surface and Volume Properties
Accessible surface: 459.113	Positive charged surface: 242.908	Negative charged surface: 205.566	Volume: 243.375
Hydrophobic surface: 280.333	Hydrophilic surface: 178.78

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00764985
CHEMBRIDGE-ZINC04180864