MMsINC Database Search


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MMsINC code: MMs00653122

Type: Neutral
Formula: C₁₆H₁₃ClF₂N₂O₂S

SMILES:

Clc1cc(ccc1C(=O)NC(=S)Nc1ccccc1OC(F)F)C

InChI:

InChI=1/C16H13ClF2N2O2S/c1-9-6-7-10(11(17)8-9)14(22)21-16(24)20-12-4-2-3-5-13(12)23-15(18)19/h2-8,15H,1H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.9 kcal/mol

Physical Properties
Molecular Weight: 370.807 g/mol	logS: -6.16082	SlogP: 4.79652	Reactive groups: 0

Topological Properties
Globularity: 0.0245526	Sterimol/B1: 2.67668	Sterimol/B2: 3.63428	Sterimol/B3: 4.35552
Sterimol/B4: 5.71348	Sterimol/L: 17.2419

Surface and Volume Properties
Accessible surface: 578.307	Positive charged surface: 274.473	Negative charged surface: 303.834	Volume: 306.125
Hydrophobic surface: 399.824	Hydrophilic surface: 178.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.