MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03941497

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cccc1C(=O)NC(C)c1ccc(cc1)C

InChI:

InChI=1/C14H15NOS/c1-10-5-7-12(8-6-10)11(2)15-14(16)13-4-3-9-17-13/h3-9,11H,1-2H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3745 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.90671	SlogP: 3.64302	Reactive groups: 0

Topological Properties
Globularity: 0.0658733	Sterimol/B1: 2.84047	Sterimol/B2: 3.05043	Sterimol/B3: 3.9044
Sterimol/B4: 5.94473	Sterimol/L: 15.2867

Surface and Volume Properties
Accessible surface: 487.897	Positive charged surface: 245.677	Negative charged surface: 242.22	Volume: 244.75
Hydrophobic surface: 431.967	Hydrophilic surface: 55.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.