MMsINC Database Search


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MMsINC code: MMs00102128

Type: Neutral
Formula: C₁₀H₁₀O₃S

SMILES:

S1(=O)(=O)CCCC(=O)c2c1cccc2

InChI:

InChI=1/C10H10O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4635 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -2.06301	SlogP: 1.4368	Reactive groups: 0

Topological Properties
Globularity: 0.138199	Sterimol/B1: 2.76351	Sterimol/B2: 3.23789	Sterimol/B3: 4.03905
Sterimol/B4: 5.51628	Sterimol/L: 10.3072

Surface and Volume Properties
Accessible surface: 365.161	Positive charged surface: 183.16	Negative charged surface: 182.001	Volume: 180.5
Hydrophobic surface: 274.35	Hydrophilic surface: 90.811

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.