MMsINC Database Search


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MMsINC code: MMs00013582

Type: Neutral
Formula: C₇H₈OS

SMILES:

s1c(C)c(cc1C=O)C

InChI:

InChI=1/C7H8OS/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3901 kcal/mol

Physical Properties
Molecular Weight: 140.206 g/mol	logS: -1.67152	SlogP: 2.17744	Reactive groups: 1

Topological Properties
Globularity: 0.0403527	Sterimol/B1: 2.18003	Sterimol/B2: 2.36677	Sterimol/B3: 2.51176
Sterimol/B4: 5.51863	Sterimol/L: 9.75121

Surface and Volume Properties
Accessible surface: 320.346	Positive charged surface: 167.973	Negative charged surface: 152.373	Volume: 134.25
Hydrophobic surface: 254.3	Hydrophilic surface: 66.046

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