MMsINC Database Search


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MMsINC code: MMs02784016

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C23H23ClN2O3S/c24-21-13-11-20(12-14-21)17-25-23(27)18-26(16-15-19-7-3-1-4-8-19)30(28,29)22-9-5-2-6-10-22/h1-14H,15-18H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.075 kcal/mol

Physical Properties
Molecular Weight: 442.967 g/mol	logS: -5.80257	SlogP: 4.15617	Reactive groups: 0

Topological Properties
Globularity: 0.0695549	Sterimol/B1: 2.38932	Sterimol/B2: 3.6238	Sterimol/B3: 4.67312
Sterimol/B4: 11.2116	Sterimol/L: 18.868

Surface and Volume Properties
Accessible surface: 727.092	Positive charged surface: 357.602	Negative charged surface: 369.49	Volume: 410.5
Hydrophobic surface: 630.513	Hydrophilic surface: 96.579

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.