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MMsINC code: MMs00979438

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)c3cc(sc3-c2cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C21H21ClN2O2S/c1-24-17-11-14(22)7-8-15(17)19-16(21(24)26)12-18(27-19)20(25)23-10-9-13-5-3-2-4-6-13/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9884 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -6.653	SlogP: 5.2788	Reactive groups: 0

Topological Properties
Globularity: 0.0227251	Sterimol/B1: 2.87457	Sterimol/B2: 3.47712	Sterimol/B3: 3.51338
Sterimol/B4: 7.47964	Sterimol/L: 20.977

Surface and Volume Properties
Accessible surface: 658.582	Positive charged surface: 380.112	Negative charged surface: 278.469	Volume: 368.25
Hydrophobic surface: 560.648	Hydrophilic surface: 97.934

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.