MMsINC Database Search


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MMsINC code: MMs03087387

Type: Neutral
Formula: C₁₄H₁₄O₄S₂

SMILES:

s1c(C)c(-c2c(C)c(sc2C)C(O)=O)c(C)c1C(O)=O

InChI:

InChI=1/C14H14O4S2/c1-5-9(7(3)19-11(5)13(15)16)10-6(2)12(14(17)18)20-8(10)4/h1-4H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.76 kcal/mol

Physical Properties
Molecular Weight: 310.394 g/mol	logS: -4.31112	SlogP: 4.10668	Reactive groups: 0

Topological Properties
Globularity: 0.278565	Sterimol/B1: 2.35269	Sterimol/B2: 2.91449	Sterimol/B3: 5.75124
Sterimol/B4: 5.925	Sterimol/L: 14.6887

Surface and Volume Properties
Accessible surface: 491.354	Positive charged surface: 247.187	Negative charged surface: 244.168	Volume: 268.625
Hydrophobic surface: 310.667	Hydrophilic surface: 180.687

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

MMs03087388
PUBCHEM-ZINC04019017