MMsINC Database Search


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MMsINC code: MMs02017843

Type: Neutral
Formula: C₂₀H₂₀ClFN₂O₂S

SMILES:

Clc1cccc(F)c1CSC1=NCCN1C(=O)Cc1ccc(OCC)cc1

InChI:

InChI=1/C20H20ClFN2O2S/c1-2-26-15-8-6-14(7-9-15)12-19(25)24-11-10-23-20(24)27-13-16-17(21)4-3-5-18(16)22/h3-9H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5815 kcal/mol

Physical Properties
Molecular Weight: 406.909 g/mol	logS: -6.34001	SlogP: 4.81827	Reactive groups: 0

Topological Properties
Globularity: 0.0721932	Sterimol/B1: 4.36738	Sterimol/B2: 4.60376	Sterimol/B3: 5.0078
Sterimol/B4: 7.81293	Sterimol/L: 17.2266

Surface and Volume Properties
Accessible surface: 673.519	Positive charged surface: 408.946	Negative charged surface: 264.573	Volume: 365.625
Hydrophobic surface: 585.796	Hydrophilic surface: 87.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.