MMsINC Database Search


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MMsINC code: MMs01594450

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₄S

SMILES:

Clc1ccc(Cl)cc1OCC(=O)N(C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C13H15Cl2NO4S/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-6-9(14)2-3-11(12)15/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2933 kcal/mol

Physical Properties
Molecular Weight: 352.238 g/mol	logS: -3.4322	SlogP: 2.0177	Reactive groups: 0

Topological Properties
Globularity: 0.0494295	Sterimol/B1: 3.2917	Sterimol/B2: 3.57137	Sterimol/B3: 3.65331
Sterimol/B4: 6.88772	Sterimol/L: 16.4376

Surface and Volume Properties
Accessible surface: 552.696	Positive charged surface: 249.244	Negative charged surface: 303.452	Volume: 286.875
Hydrophobic surface: 440.059	Hydrophilic surface: 112.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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.