MMsINC Database Search


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MMsINC code: MMs00978497

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)Nc3cc(F)c(cc3)C)c2cc1

InChI:

InChI=1/C19H16ClFN2O2S/c1-11-3-5-13(8-15(11)21)22-18(24)10-26-17-9-19(25)23(2)16-7-12(20)4-6-14(16)17/h3-9H,10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3509 kcal/mol

Physical Properties
Molecular Weight: 390.866 g/mol	logS: -6.3528	SlogP: 4.47672	Reactive groups: 0

Topological Properties
Globularity: 0.0110456	Sterimol/B1: 2.64019	Sterimol/B2: 2.78037	Sterimol/B3: 4.65892
Sterimol/B4: 5.68653	Sterimol/L: 19.6815

Surface and Volume Properties
Accessible surface: 624.645	Positive charged surface: 326.612	Negative charged surface: 298.033	Volume: 337.25
Hydrophobic surface: 512.214	Hydrophilic surface: 112.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.