MMsINC Database Search


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MMsINC code: MMs01237765

Type: Neutral
Formula: C₁₅H₁₁ClF₃NOS

SMILES:

Clc1ccc(cc1NC(=O)c1ccccc1SC)C(F)(F)F

InChI:

InChI=1/C15H11ClF3NOS/c1-22-13-5-3-2-4-10(13)14(21)20-12-8-9(15(17,18)19)6-7-11(12)16/h2-8H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.426 kcal/mol

Physical Properties
Molecular Weight: 345.772 g/mol	logS: -6.16711	SlogP: 5.6445	Reactive groups: 0

Topological Properties
Globularity: 0.0266853	Sterimol/B1: 2.48372	Sterimol/B2: 2.54301	Sterimol/B3: 3.51644
Sterimol/B4: 8.2781	Sterimol/L: 14.11

Surface and Volume Properties
Accessible surface: 530.192	Positive charged surface: 197.202	Negative charged surface: 332.99	Volume: 276.375
Hydrophobic surface: 374.611	Hydrophilic surface: 155.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.