MMsINC Database Search


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MMsINC code: MMs01629258

Type: Neutral
Formula: C₁₇H₁₈ClFN₂O₂S₂

SMILES:

Clc1cccc(F)c1CSc1ncc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C17H18ClFN2O2S2/c18-15-5-4-6-16(19)14(15)12-24-17-8-7-13(11-20-17)25(22,23)21-9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8763 kcal/mol

Physical Properties
Molecular Weight: 400.926 g/mol	logS: -4.92428	SlogP: 4.6074	Reactive groups: 0

Topological Properties
Globularity: 0.0535564	Sterimol/B1: 3.09245	Sterimol/B2: 3.72783	Sterimol/B3: 4.54038
Sterimol/B4: 5.18679	Sterimol/L: 18.9137

Surface and Volume Properties
Accessible surface: 621.747	Positive charged surface: 341.398	Negative charged surface: 280.349	Volume: 341.625
Hydrophobic surface: 525.487	Hydrophilic surface: 96.26

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.