MMsINC Database Search


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MMsINC code: MMs03038569

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2c([nH]c(-c3cc(F)c(OC)cc3)c2C=O)cc1

InChI:

InChI=1/C21H21FN2O4S/c1-28-20-8-5-14(11-18(20)22)21-17(13-25)16-12-15(6-7-19(16)23-21)29(26,27)24-9-3-2-4-10-24/h5-8,11-13,23H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8352 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -5.08914	SlogP: 3.9697	Reactive groups: 1

Topological Properties
Globularity: 0.0353865	Sterimol/B1: 3.19021	Sterimol/B2: 4.28086	Sterimol/B3: 4.67197
Sterimol/B4: 5.06928	Sterimol/L: 20.4838

Surface and Volume Properties
Accessible surface: 651.233	Positive charged surface: 412.495	Negative charged surface: 233.448	Volume: 366.625
Hydrophobic surface: 521.985	Hydrophilic surface: 129.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.