MMsINC Database Search


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MMsINC code: MMs01493703

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₄S

SMILES:

Clc1cc(OCC(=O)NC2CCS(=O)(=O)C2)ccc1Cl

InChI:

InChI=1/C12H13Cl2NO4S/c13-10-2-1-9(5-11(10)14)19-6-12(16)15-8-3-4-20(17,18)7-8/h1-2,5,8H,3-4,6-7H2,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.934 kcal/mol

Physical Properties
Molecular Weight: 338.211 g/mol	logS: -3.53819	SlogP: 1.6755	Reactive groups: 0

Topological Properties
Globularity: 0.0400931	Sterimol/B1: 2.50245	Sterimol/B2: 2.98077	Sterimol/B3: 4.13748
Sterimol/B4: 6.29431	Sterimol/L: 17.2158

Surface and Volume Properties
Accessible surface: 534.164	Positive charged surface: 240.005	Negative charged surface: 294.159	Volume: 268.125
Hydrophobic surface: 404.551	Hydrophilic surface: 129.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.