MMsINC Database Search


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MMsINC code: MMs02123000

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O₄S

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)NC(CCSC)C(OCC)=O

InChI:

InChI=1/C18H20ClFN2O4S/c1-4-25-18(24)13(8-9-27-3)21-17(23)14-10(2)26-22-16(14)15-11(19)6-5-7-12(15)20/h5-7,13H,4,8-9H2,1-3H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0891 kcal/mol

Physical Properties
Molecular Weight: 414.885 g/mol	logS: -5.84423	SlogP: 3.85712	Reactive groups: 0

Topological Properties
Globularity: 0.106424	Sterimol/B1: 3.78501	Sterimol/B2: 4.73016	Sterimol/B3: 5.82582
Sterimol/B4: 8.02743	Sterimol/L: 16.0098

Surface and Volume Properties
Accessible surface: 643.466	Positive charged surface: 345.301	Negative charged surface: 298.165	Volume: 364.875
Hydrophobic surface: 511.982	Hydrophilic surface: 131.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.