MMsINC Database Search


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MMsINC code: MMs02741310

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃S

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccccc1)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C23H21ClN2O3S/c24-21-12-6-7-13-22(21)26(30(28,29)20-10-2-1-3-11-20)17-23(27)25-15-14-18-8-4-5-9-19(18)16-25/h1-13H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.42 kcal/mol

Physical Properties
Molecular Weight: 440.951 g/mol	logS: -5.87494	SlogP: 4.38657	Reactive groups: 0

Topological Properties
Globularity: 0.140863	Sterimol/B1: 3.06452	Sterimol/B2: 3.77722	Sterimol/B3: 5.0017
Sterimol/B4: 9.24732	Sterimol/L: 16.6456

Surface and Volume Properties
Accessible surface: 652.594	Positive charged surface: 354.146	Negative charged surface: 298.448	Volume: 392.5
Hydrophobic surface: 587.338	Hydrophilic surface: 65.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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.