MMsINC Database Search


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MMsINC code: MMs00444085

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃S₂

SMILES:

Clc1ccc(NC(=O)c2scc(S(=O)(=O)N(C)C)c2)cc1

InChI:

InChI=1/C13H13ClN2O3S2/c1-16(2)21(18,19)11-7-12(20-8-11)13(17)15-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9079 kcal/mol

Physical Properties
Molecular Weight: 344.843 g/mol	logS: -3.80939	SlogP: 2.9041	Reactive groups: 0

Topological Properties
Globularity: 0.0577245	Sterimol/B1: 2.58205	Sterimol/B2: 3.89023	Sterimol/B3: 4.49792
Sterimol/B4: 4.56522	Sterimol/L: 17.5253

Surface and Volume Properties
Accessible surface: 538.481	Positive charged surface: 260.075	Negative charged surface: 278.405	Volume: 282.75
Hydrophobic surface: 442.061	Hydrophilic surface: 96.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.