MMsINC Database Search


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MMsINC code: MMs01334415

Type: Neutral
Formula: C₁₆H₁₄ClFN₂S

SMILES:

Clc1ccc(NC(=S)N2c3c(CC2C)cccc3)cc1F

InChI:

InChI=1/C16H14ClFN2S/c1-10-8-11-4-2-3-5-15(11)20(10)16(21)19-12-6-7-13(17)14(18)9-12/h2-7,9-10H,8H2,1H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.397 kcal/mol

Physical Properties
Molecular Weight: 320.819 g/mol	logS: -6.13999	SlogP: 4.62707	Reactive groups: 0

Topological Properties
Globularity: 0.164591	Sterimol/B1: 2.3764	Sterimol/B2: 3.73406	Sterimol/B3: 5.0391
Sterimol/B4: 6.77965	Sterimol/L: 14.942

Surface and Volume Properties
Accessible surface: 517.521	Positive charged surface: 231.303	Negative charged surface: 286.217	Volume: 284.75
Hydrophobic surface: 430.617	Hydrophilic surface: 86.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.