MMsINC Database Search


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MMsINC code: MMs00679582

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₂O₂S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)c1cc(OCC)ccc1)C(F)(F)F

InChI:

InChI=1/C17H14ClF3N2O2S/c1-2-25-12-5-3-4-10(8-12)15(24)23-16(26)22-14-9-11(17(19,20)21)6-7-13(14)18/h3-9H,2H2,1H3,(H2,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.602 kcal/mol

Physical Properties
Molecular Weight: 402.824 g/mol	logS: -6.98679	SlogP: 5.1958	Reactive groups: 0

Topological Properties
Globularity: 0.0203291	Sterimol/B1: 2.83413	Sterimol/B2: 3.20955	Sterimol/B3: 3.76875
Sterimol/B4: 6.71918	Sterimol/L: 19.369

Surface and Volume Properties
Accessible surface: 616.325	Positive charged surface: 267.785	Negative charged surface: 348.54	Volume: 325.375
Hydrophobic surface: 386.452	Hydrophilic surface: 229.873

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.