MMsINC Database Search


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MMsINC code: MMs01502038

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccc(OC)cc3)ccc2)ccc1

InChI:

InChI=1/C21H19ClN2O4S/c1-24(18-9-11-19(28-2)12-10-18)29(26,27)20-8-3-5-15(13-20)21(25)23-17-7-4-6-16(22)14-17/h3-14H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.255 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -5.87696	SlogP: 4.426	Reactive groups: 0

Topological Properties
Globularity: 0.0595179	Sterimol/B1: 2.23267	Sterimol/B2: 3.15988	Sterimol/B3: 4.89759
Sterimol/B4: 7.52006	Sterimol/L: 19.8688

Surface and Volume Properties
Accessible surface: 675.481	Positive charged surface: 357.13	Negative charged surface: 318.351	Volume: 377.625
Hydrophobic surface: 572.508	Hydrophilic surface: 102.973

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.