MMsINC Database Search


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MMsINC code: MMs02292591

Type: Neutral
Formula: C₁₄H₈O₃S

SMILES:

s1c2c(cc1C(=O)C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H8O3S/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8434 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -4.15686	SlogP: 2.7261	Reactive groups: 0

Topological Properties
Globularity: 0.00481552	Sterimol/B1: 2.19306	Sterimol/B2: 2.51214	Sterimol/B3: 3.86229
Sterimol/B4: 4.92557	Sterimol/L: 14.5109

Surface and Volume Properties
Accessible surface: 438.155	Positive charged surface: 192.601	Negative charged surface: 245.555	Volume: 221.125
Hydrophobic surface: 318.694	Hydrophilic surface: 119.461

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.