MMsINC Database Search


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MMsINC code: MMs02071080

Type: Neutral
Formula: C₂₀H₁₉FN₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1)c1ccc(F)cc1

InChI:

InChI=1/C20H19FN4O2S/c21-16-5-9-18(10-6-16)28(26,27)24-17-7-3-15(4-8-17)19-11-12-20(23-22-19)25-13-1-2-14-25/h3-12,24H,1-2,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.183 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.26261	SlogP: 3.6837	Reactive groups: 0

Topological Properties
Globularity: 0.070893	Sterimol/B1: 2.6928	Sterimol/B2: 3.44622	Sterimol/B3: 5.37826
Sterimol/B4: 6.21585	Sterimol/L: 17.7186

Surface and Volume Properties
Accessible surface: 632.763	Positive charged surface: 356.305	Negative charged surface: 272.306	Volume: 354.375
Hydrophobic surface: 495.477	Hydrophilic surface: 137.286

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.