MMsINC Database Search


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MMsINC code: MMs02242796

Type: Neutral
Formula: C₈H₁₀O₄S

SMILES:

S(O)(=O)(=O)COc1ccc(cc1)C

InChI:

InChI=1/C8H10O4S/c1-7-2-4-8(5-3-7)12-6-13(9,10)11/h2-5H,6H2,1H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9734 kcal/mol

Physical Properties
Molecular Weight: 202.23 g/mol	logS: -1.63523	SlogP: 0.65342	Reactive groups: 0

Topological Properties
Globularity: 0.0728711	Sterimol/B1: 2.64554	Sterimol/B2: 3.17084	Sterimol/B3: 3.38373
Sterimol/B4: 5.1093	Sterimol/L: 11.8284

Surface and Volume Properties
Accessible surface: 375.201	Positive charged surface: 200.486	Negative charged surface: 174.715	Volume: 169.375
Hydrophobic surface: 242.414	Hydrophilic surface: 132.787

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02242797
NCID-ZINC01586813