MMsINC Database Search


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MMsINC code: MMs01048803

Type: Neutral
Formula: C₂₁H₂₂ClFN₂OS

SMILES:

Clc1cccc(F)c1CSc1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C21H22ClFN2OS/c1-3-24(4-2)21(26)13-25-12-20(15-8-5-6-11-19(15)25)27-14-16-17(22)9-7-10-18(16)23/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4409 kcal/mol

Physical Properties
Molecular Weight: 404.937 g/mol	logS: -6.10836	SlogP: 6.1273	Reactive groups: 0

Topological Properties
Globularity: 0.0910313	Sterimol/B1: 2.21874	Sterimol/B2: 2.44746	Sterimol/B3: 6.14279
Sterimol/B4: 10.3171	Sterimol/L: 17.825

Surface and Volume Properties
Accessible surface: 673.198	Positive charged surface: 357.017	Negative charged surface: 310.189	Volume: 377.125
Hydrophobic surface: 573.142	Hydrophilic surface: 100.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.