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MMsINC code: MMs01516695

Type: Neutral
Formula: C₂₃H₂₂ClFN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)CN(S(=O)(=O)c1ccccc1F)Cc1ccccc1

InChI:

InChI=1/C23H22ClFN2O3S/c24-20-12-10-18(11-13-20)14-15-26-23(28)17-27(16-19-6-2-1-3-7-19)31(29,30)22-9-5-4-8-21(22)25/h1-13H,14-17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8575 kcal/mol

Physical Properties
Molecular Weight: 460.957 g/mol	logS: -6.09755	SlogP: 4.29527	Reactive groups: 0

Topological Properties
Globularity: 0.0599105	Sterimol/B1: 2.97139	Sterimol/B2: 3.58993	Sterimol/B3: 4.43334
Sterimol/B4: 10.2901	Sterimol/L: 19.7321

Surface and Volume Properties
Accessible surface: 704.85	Positive charged surface: 361.265	Negative charged surface: 343.585	Volume: 412.5
Hydrophobic surface: 623.232	Hydrophilic surface: 81.618

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.