MMsINC Database Search


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MMsINC code: MMs01161498

Type: Neutral
Formula: C₂₁H₂₅FN₂O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)CC)CC=C

InChI:

InChI=1/C21H25FN2O2S/c1-4-12-23(20(25)5-2)15-21(26)24(14-19-11-6-16(3)27-19)13-17-7-9-18(22)10-8-17/h4,6-11H,1,5,12-15H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3957 kcal/mol

Physical Properties
Molecular Weight: 388.507 g/mol	logS: -4.3799	SlogP: 4.68182	Reactive groups: 0

Topological Properties
Globularity: 0.182553	Sterimol/B1: 2.423	Sterimol/B2: 4.82857	Sterimol/B3: 6.84101
Sterimol/B4: 8.3375	Sterimol/L: 15.1999

Surface and Volume Properties
Accessible surface: 651.882	Positive charged surface: 374.868	Negative charged surface: 277.014	Volume: 380.375
Hydrophobic surface: 524.596	Hydrophilic surface: 127.286

Pharmacophoric Properties
Hydrogen bond donors: 0	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.