MMsINC Database Search


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MMsINC code: MMs02307221

Type: Neutral
Formula: C₁₄H₁₄O₄S₂

SMILES:

s1cccc1CC(CCc1sccc1)(C(O)=O)C(O)=O

InChI:

InChI=1/C14H14O4S2/c15-12(16)14(13(17)18,9-11-4-2-8-20-11)6-5-10-3-1-7-19-10/h1-4,7-8H,5-6,9H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.687 kcal/mol

Physical Properties
Molecular Weight: 310.394 g/mol	logS: -2.68711	SlogP: 3.14044	Reactive groups: 0

Topological Properties
Globularity: 0.0731591	Sterimol/B1: 3.07229	Sterimol/B2: 3.64889	Sterimol/B3: 4.02732
Sterimol/B4: 5.37796	Sterimol/L: 15.7862

Surface and Volume Properties
Accessible surface: 502.823	Positive charged surface: 244.208	Negative charged surface: 258.614	Volume: 269.75
Hydrophobic surface: 383.964	Hydrophilic surface: 118.859

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

MMs02307222
NCID-ZINC01671229