MMsINC Database Search


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MMsINC code: MMs02151700

Type: Neutral
Formula: C₁₂H₁₄ClF₃N₂S

SMILES:

Clc1ccc(cc1NC(=S)NC(C)(C)C)C(F)(F)F

InChI:

InChI=1/C12H14ClF3N2S/c1-11(2,3)18-10(19)17-9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,1-3H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.161 kcal/mol

Physical Properties
Molecular Weight: 310.771 g/mol	logS: -5.4173	SlogP: 4.7552	Reactive groups: 0

Topological Properties
Globularity: 0.0759491	Sterimol/B1: 2.5746	Sterimol/B2: 2.7295	Sterimol/B3: 4.05481
Sterimol/B4: 7.18489	Sterimol/L: 13.4869

Surface and Volume Properties
Accessible surface: 484.321	Positive charged surface: 209.169	Negative charged surface: 275.152	Volume: 254.375
Hydrophobic surface: 275.799	Hydrophilic surface: 208.522

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.