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MMsINC code: MMs00986375

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1cc2c(N(C)C(=O)C=C2SCC(=O)Nc2cc(ccc2)CC)cc1

InChI:

InChI=1/C20H19ClN2O2S/c1-3-13-5-4-6-15(9-13)22-19(24)12-26-18-11-20(25)23(2)17-8-7-14(21)10-16(17)18/h4-11H,3,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8288 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -6.88649	SlogP: 4.59157	Reactive groups: 0

Topological Properties
Globularity: 0.0135644	Sterimol/B1: 2.78924	Sterimol/B2: 3.38501	Sterimol/B3: 3.58186
Sterimol/B4: 7.7869	Sterimol/L: 19.3306

Surface and Volume Properties
Accessible surface: 647.484	Positive charged surface: 362.132	Negative charged surface: 285.352	Volume: 354.375
Hydrophobic surface: 512.534	Hydrophilic surface: 134.95

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.