MMsINC Database Search


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MMsINC code: MMs01220137

Type: Neutral
Formula: C₁₉H₂₁F₂N₃O₂S

SMILES:

s1cccc1C1=NOC(C1)CN(Cc1ccc(F)cc1F)C(=O)NC(C)C

InChI:

InChI=1/C19H21F2N3O2S/c1-12(2)22-19(25)24(10-13-5-6-14(20)8-16(13)21)11-15-9-17(23-26-15)18-4-3-7-27-18/h3-8,12,15H,9-11H2,1-2H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5022 kcal/mol

Physical Properties
Molecular Weight: 393.458 g/mol	logS: -4.67485	SlogP: 4.4059	Reactive groups: 0

Topological Properties
Globularity: 0.0867623	Sterimol/B1: 2.42504	Sterimol/B2: 2.62644	Sterimol/B3: 4.80109
Sterimol/B4: 10.652	Sterimol/L: 17.0755

Surface and Volume Properties
Accessible surface: 650.403	Positive charged surface: 353.446	Negative charged surface: 296.957	Volume: 358.125
Hydrophobic surface: 546.464	Hydrophilic surface: 103.939

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