MMsINC Database Search


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MMsINC code: MMs00240323

Type: Neutral
Formula: C₂₀H₂₂ClFN₂O₂S

SMILES:

Clc1cc(N(C(=O)c2sc(cc2)C)CC(=O)NC2CCCCC2)ccc1F

InChI:

InChI=1/C20H22ClFN2O2S/c1-13-7-10-18(27-13)20(26)24(15-8-9-17(22)16(21)11-15)12-19(25)23-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.242 kcal/mol

Physical Properties
Molecular Weight: 408.925 g/mol	logS: -6.04192	SlogP: 4.94472	Reactive groups: 0

Topological Properties
Globularity: 0.0969333	Sterimol/B1: 2.68824	Sterimol/B2: 2.73606	Sterimol/B3: 4.69663
Sterimol/B4: 10.3468	Sterimol/L: 15.343

Surface and Volume Properties
Accessible surface: 623.182	Positive charged surface: 350.272	Negative charged surface: 272.91	Volume: 365.125
Hydrophobic surface: 563.345	Hydrophilic surface: 59.837

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.