MMsINC Database Search


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MMsINC code: MMs02360069

Type: Neutral
Formula: C₁₁H₁₀O₃S

SMILES:

S(\C(=C/C(=O)c1ccccc1)\C(O)=O)C

InChI:

InChI=1/C11H10O3S/c1-15-10(11(13)14)7-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1482 kcal/mol

Physical Properties
Molecular Weight: 222.264 g/mol	logS: -3.24888	SlogP: 2.2008	Reactive groups: 1

Topological Properties
Globularity: 0.0260586	Sterimol/B1: 2.33814	Sterimol/B2: 2.7444	Sterimol/B3: 2.99044
Sterimol/B4: 7.12337	Sterimol/L: 12.3828

Surface and Volume Properties
Accessible surface: 422.121	Positive charged surface: 194.962	Negative charged surface: 227.158	Volume: 201.375
Hydrophobic surface: 265.297	Hydrophilic surface: 156.824

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02360070
NCID-ZINC01743579