MMsINC Database Search


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MMsINC code: MMs01371396

Type: Neutral
Formula: C₁₉H₂₃ClN₂OS

SMILES:

Clc1cc(NC(=O)c2sc(CC)c(c2)C)c(N2CCCCC2)cc1

InChI:

InChI=1/C19H23ClN2OS/c1-3-17-13(2)11-18(24-17)19(23)21-15-12-14(20)7-8-16(15)22-9-5-4-6-10-22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.519 kcal/mol

Physical Properties
Molecular Weight: 362.925 g/mol	logS: -5.25302	SlogP: 5.51489	Reactive groups: 0

Topological Properties
Globularity: 0.0620084	Sterimol/B1: 3.46844	Sterimol/B2: 3.49698	Sterimol/B3: 3.82973
Sterimol/B4: 9.74208	Sterimol/L: 14.3715

Surface and Volume Properties
Accessible surface: 616.927	Positive charged surface: 370.387	Negative charged surface: 246.54	Volume: 346.5
Hydrophobic surface: 553.963	Hydrophilic surface: 62.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.