MMsINC Database Search


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MMsINC code: MMs02358339

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

S(\C=C\C(O)=O)Cc1ccccc1

InChI:

InChI=1/C10H10O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2126 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -2.61873	SlogP: 2.7845	Reactive groups: 0

Topological Properties
Globularity: 0.0452137	Sterimol/B1: 2.82629	Sterimol/B2: 3.30953	Sterimol/B3: 3.61747
Sterimol/B4: 3.61801	Sterimol/L: 14.8994

Surface and Volume Properties
Accessible surface: 415.539	Positive charged surface: 210.319	Negative charged surface: 205.22	Volume: 189.625
Hydrophobic surface: 273.353	Hydrophilic surface: 142.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02358340
NCID-ZINC01737367