MMsINC Database Search


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MMsINC code: MMs01050759

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1NC(=O)C1c2c(cccc2)C(=O)N(C)C1c1sccc1

InChI:

InChI=1/C21H17ClN2O2S/c1-24-19(17-11-6-12-27-17)18(13-7-2-3-8-14(13)21(24)26)20(25)23-16-10-5-4-9-15(16)22/h2-12,18-19H,1H3,(H,23,25)/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7163 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -5.78874	SlogP: 5.0462	Reactive groups: 0

Topological Properties
Globularity: 0.231396	Sterimol/B1: 2.18271	Sterimol/B2: 3.08532	Sterimol/B3: 6.57571
Sterimol/B4: 8.66127	Sterimol/L: 16.0631

Surface and Volume Properties
Accessible surface: 608.314	Positive charged surface: 317.45	Negative charged surface: 290.864	Volume: 353.125
Hydrophobic surface: 566.875	Hydrophilic surface: 41.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.