MMsINC Database Search


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MMsINC code: MMs00205384

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1ccc(F)cc1)NCC

InChI:

InChI=1/C21H22FN3O2S/c1-3-23-21(28)25(12-14-4-7-17(22)8-5-14)13-16-10-15-6-9-18(27-2)11-19(15)24-20(16)26/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1243 kcal/mol

Physical Properties
Molecular Weight: 399.49 g/mol	logS: -6.02663	SlogP: 3.8328	Reactive groups: 0

Topological Properties
Globularity: 0.0536494	Sterimol/B1: 2.34774	Sterimol/B2: 2.72487	Sterimol/B3: 5.1386
Sterimol/B4: 10.3612	Sterimol/L: 17.8623

Surface and Volume Properties
Accessible surface: 642.238	Positive charged surface: 400.935	Negative charged surface: 241.303	Volume: 372.25
Hydrophobic surface: 504.596	Hydrophilic surface: 137.642

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.