MMsINC Database Search


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MMsINC code: MMs01019866

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1F)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H21FN2O4S/c1-14-7-9-16(10-8-14)11-23-20(25)13-29(26,27)12-19-15(2)28-21(24-19)17-5-3-4-6-18(17)22/h3-10H,11-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1448 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -6.14548	SlogP: 3.86154	Reactive groups: 0

Topological Properties
Globularity: 0.0225997	Sterimol/B1: 2.46193	Sterimol/B2: 4.55211	Sterimol/B3: 4.68065
Sterimol/B4: 5.85989	Sterimol/L: 22.9192

Surface and Volume Properties
Accessible surface: 710.573	Positive charged surface: 411.271	Negative charged surface: 299.302	Volume: 375
Hydrophobic surface: 592.122	Hydrophilic surface: 118.451

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.