MMsINC Database Search


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MMsINC code: MMs02688569

Type: Neutral
Formula: C₉H₁₃NOS

SMILES:

s1cccc1CC(=O)NC(C)C

InChI:

InChI=1/C9H13NOS/c1-7(2)10-9(11)6-8-4-3-5-12-8/h3-5,7H,6H2,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.156 kcal/mol

Physical Properties
Molecular Weight: 183.275 g/mol	logS: -2.05357	SlogP: 1.81517	Reactive groups: 0

Topological Properties
Globularity: 0.0818558	Sterimol/B1: 2.80343	Sterimol/B2: 2.88394	Sterimol/B3: 3.67029
Sterimol/B4: 4.3424	Sterimol/L: 12.9145

Surface and Volume Properties
Accessible surface: 403.501	Positive charged surface: 240.323	Negative charged surface: 163.177	Volume: 183
Hydrophobic surface: 325.22	Hydrophilic surface: 78.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.