MMsINC Database Search


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MMsINC code: MMs02130079

Type: Neutral
Formula: C₁₁H₁₄ClFN₂S

SMILES:

Clc1cc(NC(=S)NC(C)(C)C)ccc1F

InChI:

InChI=1/C11H14ClFN2S/c1-11(2,3)15-10(16)14-7-4-5-9(13)8(12)6-7/h4-6H,1-3H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.057 kcal/mol

Physical Properties
Molecular Weight: 260.764 g/mol	logS: -4.65573	SlogP: 3.564	Reactive groups: 0

Topological Properties
Globularity: 0.081738	Sterimol/B1: 2.5737	Sterimol/B2: 3.57734	Sterimol/B3: 4.01688
Sterimol/B4: 5.36923	Sterimol/L: 13.69

Surface and Volume Properties
Accessible surface: 453.527	Positive charged surface: 233.554	Negative charged surface: 219.973	Volume: 231.75
Hydrophobic surface: 335.041	Hydrophilic surface: 118.486

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.