MMsINC Database Search


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MMsINC code: MMs00605338

Type: Neutral
Formula: C₁₅H₁₄ClFN₂S

SMILES:

Clc1cc(C)c(NC(=S)NCc2ccc(F)cc2)cc1

InChI:

InChI=1/C15H14ClFN2S/c1-10-8-12(16)4-7-14(10)19-15(20)18-9-11-2-5-13(17)6-3-11/h2-8H,9H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0193 kcal/mol

Physical Properties
Molecular Weight: 308.808 g/mol	logS: -5.60247	SlogP: 4.54052	Reactive groups: 0

Topological Properties
Globularity: 0.0441641	Sterimol/B1: 2.09927	Sterimol/B2: 2.98065	Sterimol/B3: 4.17108
Sterimol/B4: 6.62859	Sterimol/L: 17.5984

Surface and Volume Properties
Accessible surface: 536.054	Positive charged surface: 253.007	Negative charged surface: 283.047	Volume: 276.75
Hydrophobic surface: 453.741	Hydrophilic surface: 82.313

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.