MMsINC Database Search


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MMsINC code: MMs03388569

Type: Neutral
Formula: C₁₁H₁₂ClF₃N₂S

SMILES:

Clc1ccc(NC(=S)NCCC)cc1C(F)(F)F

InChI:

InChI=1/C11H12ClF3N2S/c1-2-5-16-10(18)17-7-3-4-9(12)8(6-7)11(13,14)15/h3-4,6H,2,5H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9374 kcal/mol

Physical Properties
Molecular Weight: 296.744 g/mol	logS: -4.96465	SlogP: 4.3667	Reactive groups: 0

Topological Properties
Globularity: 0.0331643	Sterimol/B1: 2.77758	Sterimol/B2: 3.19673	Sterimol/B3: 4.16954
Sterimol/B4: 4.3713	Sterimol/L: 15.7759

Surface and Volume Properties
Accessible surface: 485.186	Positive charged surface: 221.776	Negative charged surface: 263.41	Volume: 238.125
Hydrophobic surface: 276.807	Hydrophilic surface: 208.379

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.