MMsINC Database Search


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MMsINC code: MMs00908223

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)NC(CC)C)cc1

InChI:

InChI=1/C19H21ClN2O2S/c1-4-12(2)21-19(24)14-5-10-18(17(11-14)22-13(3)23)25-16-8-6-15(20)7-9-16/h5-12H,4H2,1-3H3,(H,21,24)(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1052 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -6.1762	SlogP: 4.9779	Reactive groups: 0

Topological Properties
Globularity: 0.0946866	Sterimol/B1: 2.06867	Sterimol/B2: 5.52109	Sterimol/B3: 5.85867
Sterimol/B4: 9.41346	Sterimol/L: 14.5307

Surface and Volume Properties
Accessible surface: 651.548	Positive charged surface: 350.671	Negative charged surface: 300.877	Volume: 351.875
Hydrophobic surface: 504.982	Hydrophilic surface: 146.566

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

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.