MMsINC Database Search


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

MMsINC code: MMs00438004

Type: Neutral
Formula: C₁₄H₁₇NOS

SMILES:

s1ccc(C)c1CNCC(O)c1ccccc1

InChI:

InChI=1/C14H17NOS/c1-11-7-8-17-14(11)10-15-9-13(16)12-5-3-2-4-6-12/h2-8,13,15-16H,9-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5181 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -2.65788	SlogP: 3.24162	Reactive groups: 0

Topological Properties
Globularity: 0.0442549	Sterimol/B1: 2.08575	Sterimol/B2: 2.82804	Sterimol/B3: 3.82027
Sterimol/B4: 6.17235	Sterimol/L: 15.8613

Surface and Volume Properties
Accessible surface: 493.385	Positive charged surface: 270.5	Negative charged surface: 222.885	Volume: 253.25
Hydrophobic surface: 442.353	Hydrophilic surface: 51.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00438005
ASINEX-ZINC05019941