MMsINC Database Search


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MMsINC code: MMs00228156

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)Nc1sc2c(CCC2)c1C(=O)N(CC)CC

InChI:

InChI=1/C19H21ClN2O2S/c1-3-22(4-2)19(24)16-13-9-7-11-15(13)25-18(16)21-17(23)12-8-5-6-10-14(12)20/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.092 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -5.32232	SlogP: 4.62444	Reactive groups: 0

Topological Properties
Globularity: 0.0862261	Sterimol/B1: 2.53042	Sterimol/B2: 4.952	Sterimol/B3: 5.85515
Sterimol/B4: 6.81847	Sterimol/L: 15.6341

Surface and Volume Properties
Accessible surface: 601.404	Positive charged surface: 356.761	Negative charged surface: 244.643	Volume: 346.875
Hydrophobic surface: 523.245	Hydrophilic surface: 78.159

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.