MMsINC Database Search


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MMsINC code: MMs02137992

Type: Ionized
Formula: C₁₂H₁₂Cl₂NO₂S-

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)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2064 kcal/mol

Physical Properties
Molecular Weight: 305.205 g/mol	logS: -4.52612	SlogP: 2.321	Reactive groups: 0

Topological Properties
Globularity: 0.0980795	Sterimol/B1: 3.41118	Sterimol/B2: 3.44397	Sterimol/B3: 3.44744
Sterimol/B4: 6.05611	Sterimol/L: 13.7359

Surface and Volume Properties
Accessible surface: 472.318	Positive charged surface: 184.861	Negative charged surface: 287.458	Volume: 253.5
Hydrophobic surface: 334.403	Hydrophilic surface: 137.915

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

Parent related molecule:

MMs02137991
MAYBRIDGE-ZINC00134504