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MMsINC code: MMs00978528

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)Nc3ccc(cc3)C(C)C)c2cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-13(2)14-4-7-16(8-5-14)23-20(25)12-27-19-11-21(26)24(3)18-10-15(22)6-9-17(18)19/h4-11,13H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.807 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -7.40171	SlogP: 5.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0165492	Sterimol/B1: 2.49018	Sterimol/B2: 4.15485	Sterimol/B3: 4.50801
Sterimol/B4: 5.88206	Sterimol/L: 21.0116

Surface and Volume Properties
Accessible surface: 671.256	Positive charged surface: 381.074	Negative charged surface: 290.182	Volume: 367.375
Hydrophobic surface: 520.86	Hydrophilic surface: 150.396

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.