MMsINC Database Search


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MMsINC code: MMs03767219

Type: Neutral
Formula: C₁₄H₁₀O₄S₂

SMILES:

s1c2c(cc1C(OC(=O)C)C)C(=O)c1c(scc1)C2=O

InChI:

InChI=1/C14H10O4S2/c1-6(18-7(2)15)10-5-9-11(16)8-3-4-19-13(8)12(17)14(9)20-10/h3-6H,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3701 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -4.36756	SlogP: 3.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0672469	Sterimol/B1: 2.30739	Sterimol/B2: 2.35918	Sterimol/B3: 5.01945
Sterimol/B4: 5.70339	Sterimol/L: 16.4266

Surface and Volume Properties
Accessible surface: 503.538	Positive charged surface: 209.082	Negative charged surface: 294.456	Volume: 257.75
Hydrophobic surface: 361.138	Hydrophilic surface: 142.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.