MMsINC Database Search


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MMsINC code: MMs02019423

Type: Neutral
Formula: C₁₅H₁₃ClFNO₂S₂

SMILES:

Clc1cc(ccc1)C1SCCN1S(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C15H13ClFNO2S2/c16-12-3-1-2-11(10-12)15-18(8-9-21-15)22(19,20)14-6-4-13(17)5-7-14/h1-7,10,15H,8-9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4658 kcal/mol

Physical Properties
Molecular Weight: 357.857 g/mol	logS: -5.11706	SlogP: 4.0109	Reactive groups: 0

Topological Properties
Globularity: 0.20151	Sterimol/B1: 2.48158	Sterimol/B2: 4.13133	Sterimol/B3: 4.43711
Sterimol/B4: 8.57836	Sterimol/L: 12.0678

Surface and Volume Properties
Accessible surface: 473.299	Positive charged surface: 221.656	Negative charged surface: 251.643	Volume: 288.25
Hydrophobic surface: 378.318	Hydrophilic surface: 94.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.