MMsINC Database Search


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MMsINC code: MMs03157297

Type: Neutral
Formula: C₁₇H₁₉ClFNO₃S₂

SMILES:

Clc1cccc(F)c1CSCCNS(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H19ClFNO3S2/c1-2-23-13-6-8-14(9-7-13)25(21,22)20-10-11-24-12-15-16(18)4-3-5-17(15)19/h3-9,20H,2,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.821 kcal/mol

Physical Properties
Molecular Weight: 403.926 g/mol	logS: -5.3895	SlogP: 4.3559	Reactive groups: 0

Topological Properties
Globularity: 0.0532955	Sterimol/B1: 2.32896	Sterimol/B2: 3.93585	Sterimol/B3: 4.47264
Sterimol/B4: 9.54515	Sterimol/L: 18.2594

Surface and Volume Properties
Accessible surface: 663.492	Positive charged surface: 347.626	Negative charged surface: 315.866	Volume: 345.125
Hydrophobic surface: 519.774	Hydrophilic surface: 143.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.