MMsINC Database Search


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MMsINC code: MMs02722060

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1ccc(cc1)C)C1CCCCC1

InChI:

InChI=1/C22H27ClN2O3S/c1-17-7-13-21(14-8-17)29(27,28)25(20-5-3-2-4-6-20)16-22(26)24-15-18-9-11-19(23)12-10-18/h7-14,20H,2-6,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.814 kcal/mol

Physical Properties
Molecular Weight: 434.988 g/mol	logS: -5.91826	SlogP: 4.55462	Reactive groups: 0

Topological Properties
Globularity: 0.0868819	Sterimol/B1: 2.43899	Sterimol/B2: 2.73985	Sterimol/B3: 5.68259
Sterimol/B4: 9.98264	Sterimol/L: 18.9767

Surface and Volume Properties
Accessible surface: 708.254	Positive charged surface: 399.996	Negative charged surface: 308.259	Volume: 403.5
Hydrophobic surface: 621.405	Hydrophilic surface: 86.849

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.