MMsINC Database Search


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MMsINC code: MMs01378680

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)ccc3)cc2)ccc1

InChI:

InChI=1/C20H17ClN2O4S/c1-27-18-7-2-4-14(12-18)20(24)22-16-8-10-19(11-9-16)28(25,26)23-17-6-3-5-15(21)13-17/h2-13,23H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4284 kcal/mol

Physical Properties
Molecular Weight: 416.885 g/mol	logS: -5.80138	SlogP: 4.4017	Reactive groups: 0

Topological Properties
Globularity: 0.0729337	Sterimol/B1: 3.66617	Sterimol/B2: 4.57796	Sterimol/B3: 5.2586
Sterimol/B4: 6.11999	Sterimol/L: 17.574

Surface and Volume Properties
Accessible surface: 655.214	Positive charged surface: 336.819	Negative charged surface: 318.396	Volume: 358.25
Hydrophobic surface: 527.147	Hydrophilic surface: 128.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.