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MMsINC code: MMs02748139

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄S

SMILES:

Clc1cccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2occc2)c1C

InChI:

InChI=1/C21H21ClN2O4S/c1-15-8-10-18(11-9-15)29(26,27)24(20-7-3-6-19(22)16(20)2)14-21(25)23-13-17-5-4-12-28-17/h3-12H,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.651 kcal/mol

Physical Properties
Molecular Weight: 432.928 g/mol	logS: -6.18302	SlogP: 4.32794	Reactive groups: 0

Topological Properties
Globularity: 0.0812515	Sterimol/B1: 2.47333	Sterimol/B2: 3.79981	Sterimol/B3: 5.10788
Sterimol/B4: 9.56688	Sterimol/L: 17.7085

Surface and Volume Properties
Accessible surface: 669.235	Positive charged surface: 340.745	Negative charged surface: 328.49	Volume: 383.75
Hydrophobic surface: 565.275	Hydrophilic surface: 103.96

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.