MMsINC Database Search


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MMsINC code: MMs01957360

Type: Neutral
Formula: C₂₀H₂₃FN₄O₃S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CCN1CCOCC1)c1ccc(F)cc1

InChI:

InChI=1/C20H23FN4O3S/c1-24-19-7-4-16(23-29(26,27)17-5-2-15(21)3-6-17)14-18(19)22-20(24)8-9-25-10-12-28-13-11-25/h2-7,14,23H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8987 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -3.71163	SlogP: 2.74707	Reactive groups: 0

Topological Properties
Globularity: 0.0844788	Sterimol/B1: 2.26781	Sterimol/B2: 3.5154	Sterimol/B3: 6.12067
Sterimol/B4: 6.12077	Sterimol/L: 18.0864

Surface and Volume Properties
Accessible surface: 663.458	Positive charged surface: 446.341	Negative charged surface: 217.117	Volume: 374.5
Hydrophobic surface: 546.319	Hydrophilic surface: 117.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01957361
IBS-ZINC06184594