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MMsINC code: MMs00210800

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C21H20ClN3O3S/c1-16-9-11-18(12-10-16)29(27,28)25(20-8-3-2-7-19(20)22)15-21(26)24-14-17-6-4-5-13-23-17/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.757 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -5.16576	SlogP: 3.82152	Reactive groups: 0

Topological Properties
Globularity: 0.0689884	Sterimol/B1: 2.34743	Sterimol/B2: 3.05523	Sterimol/B3: 5.15029
Sterimol/B4: 10.1172	Sterimol/L: 17.8793

Surface and Volume Properties
Accessible surface: 669.311	Positive charged surface: 380.763	Negative charged surface: 288.548	Volume: 384.375
Hydrophobic surface: 568.803	Hydrophilic surface: 100.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.