MMsINC Database Search


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MMsINC code: MMs02257174

Type: Neutral
Formula: C₇H₁₂O₄S

SMILES:

S(C(CC(O)=O)C(O)=O)CCC

InChI:

InChI=1/C7H12O4S/c1-2-3-12-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.84497 kcal/mol

Physical Properties
Molecular Weight: 192.235 g/mol	logS: -0.985	SlogP: 1.0575	Reactive groups: 0

Topological Properties
Globularity: 0.0765474	Sterimol/B1: 2.88288	Sterimol/B2: 3.20575	Sterimol/B3: 3.69154
Sterimol/B4: 5.26165	Sterimol/L: 12.2205

Surface and Volume Properties
Accessible surface: 390.342	Positive charged surface: 248.043	Negative charged surface: 142.298	Volume: 171.75
Hydrophobic surface: 171.507	Hydrophilic surface: 218.835

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

MMs02257175
NCID-ZINC01604791