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MMsINC code: MMs00971762

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂S

SMILES:

Clc1ccc(cc1)CCNC(=O)c1sc-2c(c1)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C22H19ClN2O2S/c1-2-25-18-6-4-3-5-16(18)20-17(22(25)27)13-19(28-20)21(26)24-12-11-14-7-9-15(23)10-8-14/h3-10,13H,2,11-12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3343 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -6.84223	SlogP: 5.02107	Reactive groups: 0

Topological Properties
Globularity: 0.0258987	Sterimol/B1: 2.58879	Sterimol/B2: 2.77648	Sterimol/B3: 4.43333
Sterimol/B4: 7.7802	Sterimol/L: 21.4576

Surface and Volume Properties
Accessible surface: 679.412	Positive charged surface: 335.864	Negative charged surface: 343.548	Volume: 373.375
Hydrophobic surface: 579.71	Hydrophilic surface: 99.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.