MMsINC Database Search


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MMsINC code: MMs00978509

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCc3ccc(F)cc3)c2cc1

InChI:

InChI=1/C19H16ClFN2O2S/c1-23-16-8-13(20)4-7-15(16)17(9-19(23)25)26-11-18(24)22-10-12-2-5-14(21)6-3-12/h2-9H,10-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0378 kcal/mol

Physical Properties
Molecular Weight: 390.866 g/mol	logS: -6.13637	SlogP: 4.1124	Reactive groups: 0

Topological Properties
Globularity: 0.027209	Sterimol/B1: 2.37479	Sterimol/B2: 3.61853	Sterimol/B3: 3.62009
Sterimol/B4: 7.58017	Sterimol/L: 20.1913

Surface and Volume Properties
Accessible surface: 628.006	Positive charged surface: 324.991	Negative charged surface: 303.015	Volume: 341.375
Hydrophobic surface: 504.452	Hydrophilic surface: 123.554

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.