MMsINC Database Search


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MMsINC code: MMs00220816

Type: Neutral
Formula: C₂₁H₂₁FN₄O₂S

SMILES:

S(CC(=O)Nc1c(cccc1C)C)c1ncc(n1CC(=O)N)-c1ccc(F)cc1

InChI:

InChI=1/C21H21FN4O2S/c1-13-4-3-5-14(2)20(13)25-19(28)12-29-21-24-10-17(26(21)11-18(23)27)15-6-8-16(22)9-7-15/h3-10H,11-12H2,1-2H3,(H2,23,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.87 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.79234	SlogP: 3.78854	Reactive groups: 0

Topological Properties
Globularity: 0.0551939	Sterimol/B1: 2.38879	Sterimol/B2: 4.2918	Sterimol/B3: 5.54634
Sterimol/B4: 6.42016	Sterimol/L: 20.7038

Surface and Volume Properties
Accessible surface: 672.315	Positive charged surface: 398.366	Negative charged surface: 273.949	Volume: 377
Hydrophobic surface: 510.857	Hydrophilic surface: 161.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.