MMsINC Database Search


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MMsINC code: MMs02996491

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₄S

SMILES:

ClC(Cl)C(S(=O)(=O)c1ccc(cc1)C)NC(OC)=O

InChI:

InChI=1/C11H13Cl2NO4S/c1-7-3-5-8(6-4-7)19(16,17)10(9(12)13)14-11(15)18-2/h3-6,9-10H,1-2H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6957 kcal/mol

Physical Properties
Molecular Weight: 326.2 g/mol	logS: -3.5409	SlogP: 2.67442	Reactive groups: 0

Topological Properties
Globularity: 0.157202	Sterimol/B1: 3.20572	Sterimol/B2: 3.74467	Sterimol/B3: 4.75013
Sterimol/B4: 6.27273	Sterimol/L: 13.3061

Surface and Volume Properties
Accessible surface: 488.323	Positive charged surface: 236.344	Negative charged surface: 251.979	Volume: 261
Hydrophobic surface: 291.08	Hydrophilic surface: 197.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.