MMsINC Database Search


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

MMsINC code: MMs02151018

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

s1cccc1-c1ccc(cc1)CNC(=O)C1CCC1

InChI:

InChI=1/C16H17NOS/c18-16(14-3-1-4-14)17-11-12-6-8-13(9-7-12)15-5-2-10-19-15/h2,5-10,14H,1,3-4,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1189 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -4.40402	SlogP: 4.0978	Reactive groups: 0

Topological Properties
Globularity: 0.0513386	Sterimol/B1: 2.35696	Sterimol/B2: 2.99032	Sterimol/B3: 3.95822
Sterimol/B4: 5.19345	Sterimol/L: 17.2988

Surface and Volume Properties
Accessible surface: 526.477	Positive charged surface: 175.547	Negative charged surface: 184.272	Volume: 271.125
Hydrophobic surface: 482.876	Hydrophilic surface: 43.601

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.