MMsINC Database Search


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

MMsINC code: MMs02137987

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₂S

SMILES:

Clc1cc(Cl)ccc1C1SC(C)(C)C(N1)C(O)=O

InChI:

InChI=1/C12H13Cl2NO2S/c1-12(2)9(11(16)17)15-10(18-12)7-4-3-6(13)5-8(7)14/h3-5,9-10,15H,1-2H3,(H,16,17)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4554 kcal/mol

Physical Properties
Molecular Weight: 306.213 g/mol	logS: -4.26567	SlogP: 3.6557	Reactive groups: 0

Topological Properties
Globularity: 0.14074	Sterimol/B1: 2.85026	Sterimol/B2: 3.40272	Sterimol/B3: 4.58793
Sterimol/B4: 4.75726	Sterimol/L: 13.8757

Surface and Volume Properties
Accessible surface: 471.254	Positive charged surface: 211.641	Negative charged surface: 259.614	Volume: 252.25
Hydrophobic surface: 331.664	Hydrophilic surface: 139.59

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02137988
MAYBRIDGE-ZINC00134501