MMsINC Database Search


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

MMsINC code: MMs03093957

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

S(=O)(c1ccccc1CC(N)C)c1ccccc1

InChI:

InChI=1/C15H17NOS/c1-12(16)11-13-7-5-6-10-15(13)18(17)14-8-3-2-4-9-14/h2-10,12H,11,16H2,1H3/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9264 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.55251	SlogP: 2.74297	Reactive groups: 0

Topological Properties
Globularity: 0.154278	Sterimol/B1: 1.99433	Sterimol/B2: 3.8614	Sterimol/B3: 3.93936
Sterimol/B4: 8.63179	Sterimol/L: 12.4128

Surface and Volume Properties
Accessible surface: 475.674	Positive charged surface: 278.501	Negative charged surface: 197.173	Volume: 258.75
Hydrophobic surface: 369.426	Hydrophilic surface: 106.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03093958
PUBCHEM-ZINC04146784