MMsINC Database Search


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MMsINC code: MMs02460087

Type: Neutral
Formula: C₁₄H₈O₃S

SMILES:

S1c2c(cc(cc2)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C14H8O3S/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6419 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -4.03114	SlogP: 3.0804	Reactive groups: 0

Topological Properties
Globularity: 0.0138616	Sterimol/B1: 2.12327	Sterimol/B2: 3.01245	Sterimol/B3: 3.17831
Sterimol/B4: 5.40474	Sterimol/L: 14.4472

Surface and Volume Properties
Accessible surface: 431.44	Positive charged surface: 205.04	Negative charged surface: 226.4	Volume: 221.625
Hydrophobic surface: 265.329	Hydrophilic surface: 166.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02460088
NCID-ZINC05410953