MMsINC Database Search


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MMsINC code: MMs01981669

Type: Neutral
Formula: C₁₁H₁₅NOS

SMILES:

S(C(C)C)CC(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7142 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -3.23327	SlogP: 2.7667	Reactive groups: 0

Topological Properties
Globularity: 0.0286497	Sterimol/B1: 2.83065	Sterimol/B2: 2.97534	Sterimol/B3: 3.16296
Sterimol/B4: 4.91594	Sterimol/L: 15.179

Surface and Volume Properties
Accessible surface: 446.121	Positive charged surface: 276.345	Negative charged surface: 169.776	Volume: 214.625
Hydrophobic surface: 334.992	Hydrophilic surface: 111.129

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.