MMsINC Database Search


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MMsINC code: MMs01654896

Type: Neutral
Formula: C₂₀H₂₄FN₃O₃S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1ccccc1NC(=O)Nc1ccccc1F

InChI:

InChI=1/C20H24FN3O3S/c1-24(15-9-3-2-4-10-15)28(26,27)19-14-8-7-13-18(19)23-20(25)22-17-12-6-5-11-16(17)21/h5-8,11-15H,2-4,9-10H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8655 kcal/mol

Physical Properties
Molecular Weight: 405.494 g/mol	logS: -4.93173	SlogP: 4.4229	Reactive groups: 0

Topological Properties
Globularity: 0.176825	Sterimol/B1: 3.27799	Sterimol/B2: 4.03794	Sterimol/B3: 5.84921
Sterimol/B4: 7.50011	Sterimol/L: 15.203

Surface and Volume Properties
Accessible surface: 620.358	Positive charged surface: 368.028	Negative charged surface: 252.33	Volume: 367.75
Hydrophobic surface: 540.156	Hydrophilic surface: 80.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.