MMsINC Database Search


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MMsINC code: MMs03182280

Type: Neutral
Formula: C₁₀H₁₆N₂OS

SMILES:

s1cccc1CNCC(=O)NC(C)C

InChI:

InChI=1/C10H16N2OS/c1-8(2)12-10(13)7-11-6-9-4-3-5-14-9/h3-5,8,11H,6-7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.872 kcal/mol

Physical Properties
Molecular Weight: 212.317 g/mol	logS: -1.75904	SlogP: 1.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0561911	Sterimol/B1: 2.15665	Sterimol/B2: 3.09686	Sterimol/B3: 3.52521
Sterimol/B4: 4.8436	Sterimol/L: 15.1313

Surface and Volume Properties
Accessible surface: 464.043	Positive charged surface: 288.406	Negative charged surface: 175.637	Volume: 214.25
Hydrophobic surface: 355.783	Hydrophilic surface: 108.26

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: no related molecules available.