MMsINC Database Search


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MMsINC code: MMs00878730

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃S

SMILES:

Clc1cc2N(CC(=O)C(C)(C)C)C(=O)N(Cc3sccc3)C(=O)c2cc1

InChI:

InChI=1/C19H19ClN2O3S/c1-19(2,3)16(23)11-21-15-9-12(20)6-7-14(15)17(24)22(18(21)25)10-13-5-4-8-26-13/h4-9H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9033 kcal/mol

Physical Properties
Molecular Weight: 390.891 g/mol	logS: -4.9788	SlogP: 4.8655	Reactive groups: 1

Topological Properties
Globularity: 0.111958	Sterimol/B1: 2.46698	Sterimol/B2: 3.62285	Sterimol/B3: 4.88689
Sterimol/B4: 8.12459	Sterimol/L: 15.2048

Surface and Volume Properties
Accessible surface: 607.3	Positive charged surface: 299.505	Negative charged surface: 307.795	Volume: 349
Hydrophobic surface: 482.622	Hydrophilic surface: 124.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.