MMsINC Database Search


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MMsINC code: MMs00499546

Type: Neutral
Formula: C₁₁H₁₀ClF₃N₂S

SMILES:

Clc1ccc(cc1NC(=S)NC1CC1)C(F)(F)F

InChI:

InChI=1/C11H10ClF3N2S/c12-8-4-1-6(11(13,14)15)5-9(8)17-10(18)16-7-2-3-7/h1,4-5,7H,2-3H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6151 kcal/mol

Physical Properties
Molecular Weight: 294.728 g/mol	logS: -4.98805	SlogP: 4.1191	Reactive groups: 0

Topological Properties
Globularity: 0.0450892	Sterimol/B1: 3.21683	Sterimol/B2: 3.21803	Sterimol/B3: 4.7675
Sterimol/B4: 5.14196	Sterimol/L: 13.1929

Surface and Volume Properties
Accessible surface: 472.382	Positive charged surface: 186.101	Negative charged surface: 286.28	Volume: 235.5
Hydrophobic surface: 252.297	Hydrophilic surface: 220.085

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.