MMsINC Database Search


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MMsINC code: MMs00444732

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃S₂

SMILES:

Clc1ccc(NC(=O)c2scc(S(=O)(=O)N(C)c3ccccc3)c2)cc1

InChI:

InChI=1/C18H15ClN2O3S2/c1-21(15-5-3-2-4-6-15)26(23,24)16-11-17(25-12-16)18(22)20-14-9-7-13(19)8-10-14/h2-12H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9512 kcal/mol

Physical Properties
Molecular Weight: 406.914 g/mol	logS: -5.63325	SlogP: 4.4789	Reactive groups: 0

Topological Properties
Globularity: 0.0617902	Sterimol/B1: 2.72005	Sterimol/B2: 3.6599	Sterimol/B3: 5.06099
Sterimol/B4: 7.52971	Sterimol/L: 17.3689

Surface and Volume Properties
Accessible surface: 616.025	Positive charged surface: 266.293	Negative charged surface: 349.732	Volume: 341.875
Hydrophobic surface: 520.284	Hydrophilic surface: 95.741

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.