MMsINC Database Search


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MMsINC code: MMs00723555

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1ccccc1C(=O)NCC=C

InChI:

InChI=1/C19H19ClN2O2S/c1-2-11-21-19(24)16-5-3-4-6-17(16)22-18(23)13-25-12-14-7-9-15(20)10-8-14/h2-10H,1,11-13H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0037 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -5.7234	SlogP: 4.3941	Reactive groups: 0

Topological Properties
Globularity: 0.0311996	Sterimol/B1: 2.097	Sterimol/B2: 3.08	Sterimol/B3: 4.04348
Sterimol/B4: 9.10833	Sterimol/L: 21.7949

Surface and Volume Properties
Accessible surface: 671.481	Positive charged surface: 362.525	Negative charged surface: 308.956	Volume: 350.625
Hydrophobic surface: 508.762	Hydrophilic surface: 162.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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.