MMsINC Database Search


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MMsINC code: MMs00876073

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)c3cc(sc3-c2cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H19ClN2O2S/c1-22-15-9-11(20)7-8-13(15)17-14(19(22)24)10-16(25-17)18(23)21-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.28 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -6.15679	SlogP: 4.721	Reactive groups: 0

Topological Properties
Globularity: 0.0258797	Sterimol/B1: 2.77972	Sterimol/B2: 3.27528	Sterimol/B3: 3.54594
Sterimol/B4: 7.50106	Sterimol/L: 18.8263

Surface and Volume Properties
Accessible surface: 602.472	Positive charged surface: 346.144	Negative charged surface: 256.328	Volume: 335
Hydrophobic surface: 525.082	Hydrophilic surface: 77.39

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.