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MMsINC code: MMs00628392

Type: Neutral
Formula: C₁₁H₁₅NOS

SMILES:

s1cccc1\C=C\C(=O)NCC(C)C

InChI:

InChI=1/C11H15NOS/c1-9(2)8-12-11(13)6-5-10-4-3-7-14-10/h3-7,9H,8H2,1-2H3,(H,12,13)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8787 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -2.57425	SlogP: 2.5335	Reactive groups: 0

Topological Properties
Globularity: 0.0245535	Sterimol/B1: 2.44781	Sterimol/B2: 3.25473	Sterimol/B3: 3.55225
Sterimol/B4: 4.13505	Sterimol/L: 15.6212

Surface and Volume Properties
Accessible surface: 451.279	Positive charged surface: 250.586	Negative charged surface: 200.692	Volume: 213.625
Hydrophobic surface: 365.242	Hydrophilic surface: 86.037

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.