MMsINC Database Search


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MMsINC code: MMs02320965

Type: Neutral
Formula: C₉H₁₆O₄S

SMILES:

S(C(CC(O)=O)C(O)=O)CCCCC

InChI:

InChI=1/C9H16O4S/c1-2-3-4-5-14-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.73796 kcal/mol

Physical Properties
Molecular Weight: 220.289 g/mol	logS: -2.01544	SlogP: 1.8377	Reactive groups: 0

Topological Properties
Globularity: 0.0498026	Sterimol/B1: 2.7187	Sterimol/B2: 3.22793	Sterimol/B3: 4.30048
Sterimol/B4: 4.88711	Sterimol/L: 14.5938

Surface and Volume Properties
Accessible surface: 450.679	Positive charged surface: 301.053	Negative charged surface: 149.627	Volume: 207
Hydrophobic surface: 231.845	Hydrophilic surface: 218.834

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02320966
NCID-ZINC01688379