MMsINC Database Search


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MMsINC code: MMs02411216

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

s1cccc1C(=O)\C=C(/O)\CCC

InChI:

InChI=1/C10H12O2S/c1-2-4-8(11)7-9(12)10-5-3-6-13-10/h3,5-7,11H,2,4H2,1H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9527 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.40071	SlogP: 3.1728	Reactive groups: 1

Topological Properties
Globularity: 0.032206	Sterimol/B1: 2.53731	Sterimol/B2: 3.03208	Sterimol/B3: 3.07885
Sterimol/B4: 4.89374	Sterimol/L: 13.8781

Surface and Volume Properties
Accessible surface: 411.596	Positive charged surface: 214.695	Negative charged surface: 196.901	Volume: 189.5
Hydrophobic surface: 325.813	Hydrophilic surface: 85.783

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

MMs02411220 NCID-ZINC04876984	MMs02411218 NCID-ZINC04876984	MMs02411219 NCID-ZINC04876984
MMs02411217 NCID-ZINC04876984