MMsINC Database Search


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MMsINC code: MMs02717205

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S

SMILES:

Clc1ccccc1CNC(=O)CN(S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C23H23ClN2O3S/c24-22-14-8-7-11-20(22)17-25-23(27)18-26(16-15-19-9-3-1-4-10-19)30(28,29)21-12-5-2-6-13-21/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)=75.4247 kcal/mol

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

Topological Properties
Globularity: 0.066967	Sterimol/B1: 2.38982	Sterimol/B2: 3.1087	Sterimol/B3: 4.73294
Sterimol/B4: 11.2295	Sterimol/L: 17.7365

Surface and Volume Properties
Accessible surface: 715.623	Positive charged surface: 355.769	Negative charged surface: 359.853	Volume: 410.875
Hydrophobic surface: 623.333	Hydrophilic surface: 92.29

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.