MMsINC Database Search


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MMsINC code: MMs02331432

Type: Neutral
Formula: C₁₀H₁₀O₄S

SMILES:

S(C(C(O)=O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0912 kcal/mol

Physical Properties
Molecular Weight: 226.252 g/mol	logS: -2.342	SlogP: 1.7256	Reactive groups: 0

Topological Properties
Globularity: 0.143995	Sterimol/B1: 2.84161	Sterimol/B2: 3.02507	Sterimol/B3: 4.53135
Sterimol/B4: 5.15527	Sterimol/L: 13.6216

Surface and Volume Properties
Accessible surface: 422.295	Positive charged surface: 224.579	Negative charged surface: 197.716	Volume: 197
Hydrophobic surface: 220.586	Hydrophilic surface: 201.709

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

MMs02331433
NCID-ZINC01702043