MMsINC Database Search


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MMsINC code: MMs03925750

Type: Neutral
Formula: C₁₀H₁₄O₃S

SMILES:

S(O)(=O)(=O)CCCCc1ccccc1

InChI:

InChI=1/C10H14O3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1135 kcal/mol

Physical Properties
Molecular Weight: 214.285 g/mol	logS: -2.15745	SlogP: 1.33137	Reactive groups: 0

Topological Properties
Globularity: 0.0620231	Sterimol/B1: 2.3623	Sterimol/B2: 3.61746	Sterimol/B3: 3.61813
Sterimol/B4: 3.73034	Sterimol/L: 14.729

Surface and Volume Properties
Accessible surface: 431.58	Positive charged surface: 236.196	Negative charged surface: 195.384	Volume: 200
Hydrophobic surface: 308.46	Hydrophilic surface: 123.12

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03925751
SIAL-ZINC04797148