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MMsINC code: MMs00902782

Type: Neutral
Formula: C₂₁H₂₄FN₃O₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)NCCN2CCOCC2)c(F)cc1

InChI:

InChI=1/C21H24FN3O4S/c22-19-6-5-17(30(27,28)25-9-7-16-3-1-2-4-20(16)25)15-18(19)21(26)23-8-10-24-11-13-29-14-12-24/h1-6,15H,7-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.131 kcal/mol

Physical Properties
Molecular Weight: 433.504 g/mol	logS: -3.93665	SlogP: 1.63907	Reactive groups: 0

Topological Properties
Globularity: 0.0486027	Sterimol/B1: 2.42933	Sterimol/B2: 2.58503	Sterimol/B3: 4.98014
Sterimol/B4: 10.2814	Sterimol/L: 17.198

Surface and Volume Properties
Accessible surface: 679.8	Positive charged surface: 448.699	Negative charged surface: 231.101	Volume: 387.125
Hydrophobic surface: 573.473	Hydrophilic surface: 106.327

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

MMs00902783
CHEMDIV-ZINC03020660