MMsINC Database Search


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MMsINC code: MMs00083691

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

s1cccc1\C=C(\C(O)=O)/c1ccccc1

InChI:

InChI=1/C13H10O2S/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-9H,(H,14,15)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2547 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.44426	SlogP: 3.3733	Reactive groups: 0

Topological Properties
Globularity: 0.101307	Sterimol/B1: 2.71025	Sterimol/B2: 3.32868	Sterimol/B3: 3.52032
Sterimol/B4: 5.30447	Sterimol/L: 13.6498

Surface and Volume Properties
Accessible surface: 432.102	Positive charged surface: 224.868	Negative charged surface: 207.233	Volume: 215
Hydrophobic surface: 361.425	Hydrophilic surface: 70.677

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

MMs00083692
ASINEX-ZINC00169769