MMsINC Database Search


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MMsINC code: MMs01372553

Type: Neutral
Formula: C₂₁H₁₆FN₃O₄S₂

SMILES:

s1c2cc(ccc2nc1)C(=O)Nc1cc(NS(=O)(=O)c2ccc(F)cc2)c(OC)cc1

InChI:

InChI=1/C21H16FN3O4S2/c1-29-19-9-5-15(24-21(26)13-2-8-17-20(10-13)30-12-23-17)11-18(19)25-31(27,28)16-6-3-14(22)4-7-16/h2-12,25H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.88 kcal/mol

Physical Properties
Molecular Weight: 457.506 g/mol	logS: -6.04718	SlogP: 4.4971	Reactive groups: 0

Topological Properties
Globularity: 0.0771735	Sterimol/B1: 2.26705	Sterimol/B2: 3.68235	Sterimol/B3: 5.48089
Sterimol/B4: 9.09601	Sterimol/L: 18.5101

Surface and Volume Properties
Accessible surface: 671.597	Positive charged surface: 354.475	Negative charged surface: 317.122	Volume: 377.875
Hydrophobic surface: 500.986	Hydrophilic surface: 170.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.