MMsINC Database Search


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MMsINC code: MMs01270030

Type: Neutral
Formula: C₁₄H₁₂ClFN₂S

SMILES:

Clc1ccc(NC(=S)NCc2ccccc2F)cc1

InChI:

InChI=1/C14H12ClFN2S/c15-11-5-7-12(8-6-11)18-14(19)17-9-10-3-1-2-4-13(10)16/h1-8H,9H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6636 kcal/mol

Physical Properties
Molecular Weight: 294.781 g/mol	logS: -5.442	SlogP: 4.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0513307	Sterimol/B1: 2.71447	Sterimol/B2: 3.17393	Sterimol/B3: 3.97749
Sterimol/B4: 4.61859	Sterimol/L: 17.4488

Surface and Volume Properties
Accessible surface: 521.761	Positive charged surface: 237.561	Negative charged surface: 284.2	Volume: 261.25
Hydrophobic surface: 430.202	Hydrophilic surface: 91.559

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.