MMsINC Database Search


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MMsINC code: MMs02788167

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₃S

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(NS(=O)(=O)c2ccccc2)c(cc1)C

InChI:

InChI=1/C20H15ClN2O3S/c1-13-7-8-14(20-22-18-12-15(21)9-10-19(18)26-20)11-17(13)23-27(24,25)16-5-3-2-4-6-16/h2-12,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3913 kcal/mol

Physical Properties
Molecular Weight: 398.87 g/mol	logS: -7.25715	SlogP: 5.25742	Reactive groups: 0

Topological Properties
Globularity: 0.126024	Sterimol/B1: 2.32816	Sterimol/B2: 4.03368	Sterimol/B3: 4.77455
Sterimol/B4: 8.1149	Sterimol/L: 16.7299

Surface and Volume Properties
Accessible surface: 619.975	Positive charged surface: 284.212	Negative charged surface: 335.763	Volume: 346.25
Hydrophobic surface: 513.525	Hydrophilic surface: 106.45

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.