MMsINC Database Search


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MMsINC code: MMs02983827

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂S

SMILES:

S\1c2c(N(Cc3ccc(F)cc3)C(=O)/C/1=C\C(=O)NCCCC)cccc2

InChI:

InChI=1/C21H21FN2O2S/c1-2-3-12-23-20(25)13-19-21(26)24(14-15-8-10-16(22)11-9-15)17-6-4-5-7-18(17)27-19/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0122 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -5.90653	SlogP: 4.5312	Reactive groups: 0

Topological Properties
Globularity: 0.0585155	Sterimol/B1: 3.38491	Sterimol/B2: 4.61411	Sterimol/B3: 5.41528
Sterimol/B4: 6.5775	Sterimol/L: 18.6234

Surface and Volume Properties
Accessible surface: 651.586	Positive charged surface: 381.419	Negative charged surface: 270.167	Volume: 359
Hydrophobic surface: 528.423	Hydrophilic surface: 123.163

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.