MMsINC Database Search


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MMsINC code: MMs00583854

Type: Neutral
Formula: C₁₁H₁₇NOS

SMILES:

s1cccc1CC(=O)NC(CC)CC

InChI:

InChI=1/C11H17NOS/c1-3-9(4-2)12-11(13)8-10-6-5-7-14-10/h5-7,9H,3-4,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4457 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -2.45711	SlogP: 2.59537	Reactive groups: 0

Topological Properties
Globularity: 0.0905764	Sterimol/B1: 2.12439	Sterimol/B2: 2.61959	Sterimol/B3: 3.92589
Sterimol/B4: 6.89452	Sterimol/L: 12.9349

Surface and Volume Properties
Accessible surface: 444.025	Positive charged surface: 278.382	Negative charged surface: 165.642	Volume: 217.875
Hydrophobic surface: 379.461	Hydrophilic surface: 64.564

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.