MMsINC Database Search


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MMsINC code: MMs00444110

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃S₂

SMILES:

Clc1cc(NC(=O)c2scc(S(=O)(=O)N(C)C)c2)ccc1

InChI:

InChI=1/C13H13ClN2O3S2/c1-16(2)21(18,19)11-7-12(20-8-11)13(17)15-10-5-3-4-9(14)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)=43.6564 kcal/mol

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

Topological Properties
Globularity: 0.036629	Sterimol/B1: 2.31914	Sterimol/B2: 4.37532	Sterimol/B3: 5.15617
Sterimol/B4: 5.46376	Sterimol/L: 16.2277

Surface and Volume Properties
Accessible surface: 549.926	Positive charged surface: 268.553	Negative charged surface: 281.373	Volume: 284.125
Hydrophobic surface: 451.714	Hydrophilic surface: 98.212

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.