MMsINC Database Search


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MMsINC code: MMs02380007

Type: Neutral
Formula: C₈H₈OS

SMILES:

s1c2c(CC(C)C2=O)cc1

InChI:

InChI=1/C8H8OS/c1-5-4-6-2-3-10-8(6)7(5)9/h2-3,5H,4H2,1H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1311 kcal/mol

Physical Properties
Molecular Weight: 152.217 g/mol	logS: -1.76402	SlogP: 2.12297	Reactive groups: 0

Topological Properties
Globularity: 0.100991	Sterimol/B1: 2.46232	Sterimol/B2: 3.12182	Sterimol/B3: 3.56586
Sterimol/B4: 4.25545	Sterimol/L: 10.3333

Surface and Volume Properties
Accessible surface: 324.694	Positive charged surface: 167.06	Negative charged surface: 157.635	Volume: 142.25
Hydrophobic surface: 262.755	Hydrophilic surface: 61.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.