MMsINC Database Search


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MMsINC code: MMs03076324

Type: Ionized
Formula: C₁₅H₉O₄S-

SMILES:

S1(=O)(=O)c2cc(ccc2C=Cc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C15H10O4S/c16-15(17)12-8-7-11-6-5-10-3-1-2-4-13(10)20(18,19)14(11)9-12/h1-9H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7204 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -4.18106	SlogP: 1.3667	Reactive groups: 0

Topological Properties
Globularity: 0.10091	Sterimol/B1: 2.097	Sterimol/B2: 4.18388	Sterimol/B3: 4.68975
Sterimol/B4: 5.55791	Sterimol/L: 13.7728

Surface and Volume Properties
Accessible surface: 454.719	Positive charged surface: 188.747	Negative charged surface: 265.972	Volume: 243.625
Hydrophobic surface: 307.317	Hydrophilic surface: 147.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03076323
PUBCHEM-ZINC03793053