MMsINC Database Search


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

MMsINC code: MMs03306210

Type: Ionized
Formula: C₁₄H₂₁ClNOS+

SMILES:

Clc1ccc(cc1)C1(O)CCSCC1C[NH+](C)C

InChI:

InChI=1/C14H20ClNOS/c1-16(2)9-12-10-18-8-7-14(12,17)11-3-5-13(15)6-4-11/h3-6,12,17H,7-10H2,1-2H3/p+1/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.224 kcal/mol

Physical Properties
Molecular Weight: 286.847 g/mol	logS: -3.18251	SlogP: 1.7367	Reactive groups: 0

Topological Properties
Globularity: 0.296856	Sterimol/B1: 2.70435	Sterimol/B2: 3.08291	Sterimol/B3: 4.7598
Sterimol/B4: 7.48201	Sterimol/L: 12.4604

Surface and Volume Properties
Accessible surface: 498.228	Positive charged surface: 332.531	Negative charged surface: 165.697	Volume: 279.375
Hydrophobic surface: 386.152	Hydrophilic surface: 112.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs03306209
PUBCHEM-ZINC05557616