MMsINC Database Search


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MMsINC code: MMs01501498

Type: Neutral
Formula: C₂₁H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1c(noc1C)-c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C21H20FN3O4S/c1-15-19(20(23-29-15)16-5-3-2-4-6-16)21(26)24-11-13-25(14-12-24)30(27,28)18-9-7-17(22)8-10-18/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7408 kcal/mol

Physical Properties
Molecular Weight: 429.472 g/mol	logS: -4.93166	SlogP: 2.93582	Reactive groups: 0

Topological Properties
Globularity: 0.110628	Sterimol/B1: 2.27241	Sterimol/B2: 3.27847	Sterimol/B3: 5.12273
Sterimol/B4: 8.20284	Sterimol/L: 17.9237

Surface and Volume Properties
Accessible surface: 655.436	Positive charged surface: 337.179	Negative charged surface: 318.257	Volume: 376.5
Hydrophobic surface: 554.42	Hydrophilic surface: 101.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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.