MMsINC Database Search


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MMsINC code: MMs00583726

Type: Neutral
Formula: C₁₁H₁₇NOS

SMILES:

s1cccc1CC(=O)NCCC(C)C

InChI:

InChI=1/C11H17NOS/c1-9(2)5-6-12-11(13)8-10-4-3-7-14-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1502 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -2.95857	SlogP: 2.45287	Reactive groups: 0

Topological Properties
Globularity: 0.0505853	Sterimol/B1: 3.12782	Sterimol/B2: 3.3483	Sterimol/B3: 3.46358
Sterimol/B4: 4.17183	Sterimol/L: 15.45

Surface and Volume Properties
Accessible surface: 458.428	Positive charged surface: 288.935	Negative charged surface: 169.493	Volume: 218.5
Hydrophobic surface: 374.173	Hydrophilic surface: 84.255

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.