MMsINC Database Search


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MMsINC code: MMs01626954

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)/C(=N\S(=O)(=O)c1ccccc1)/Nc1ccccc1OC

InChI:

InChI=1/C20H17ClN2O3S/c1-26-19-10-6-5-9-18(19)22-20(15-11-13-16(21)14-12-15)23-27(24,25)17-7-3-2-4-8-17/h2-14H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.631 kcal/mol

Physical Properties
Molecular Weight: 400.886 g/mol	logS: -6.28126	SlogP: 4.5962	Reactive groups: 0

Topological Properties
Globularity: 0.103793	Sterimol/B1: 2.23127	Sterimol/B2: 2.56615	Sterimol/B3: 4.9651
Sterimol/B4: 11.5494	Sterimol/L: 15.9802

Surface and Volume Properties
Accessible surface: 637.865	Positive charged surface: 325.231	Negative charged surface: 312.634	Volume: 354.25
Hydrophobic surface: 570.981	Hydrophilic surface: 66.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.