MMsINC Database Search


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MMsINC code: MMs02137990

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)=53.5595 kcal/mol

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

Topological Properties
Globularity: 0.134579	Sterimol/B1: 2.4402	Sterimol/B2: 3.78174	Sterimol/B3: 4.71399
Sterimol/B4: 4.90356	Sterimol/L: 13.8009

Surface and Volume Properties
Accessible surface: 469.716	Positive charged surface: 183.959	Negative charged surface: 285.758	Volume: 254.625
Hydrophobic surface: 327.767	Hydrophilic surface: 141.949

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:

MMs02137989
MAYBRIDGE-ZINC00134502