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MMsINC code: MMs02395486

Type: Neutral
Formula: C₂₂H₂₅ClF₃N₃S

SMILES:

ClCCN1CCN(CC1)CCCN1c2cc(ccc2Sc2c1cccc2)C(F)(F)F

InChI:

InChI=1/C22H25ClF3N3S/c23-8-11-28-14-12-27(13-15-28)9-3-10-29-18-4-1-2-5-20(18)30-21-7-6-17(16-19(21)29)22(24,25)26/h1-2,4-7,16H,3,8-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.724 kcal/mol

Physical Properties
Molecular Weight: 455.976 g/mol	logS: -5.70842	SlogP: 5.8661	Reactive groups: 1

Topological Properties
Globularity: 0.0779374	Sterimol/B1: 2.41195	Sterimol/B2: 3.48084	Sterimol/B3: 4.49248
Sterimol/B4: 10.8221	Sterimol/L: 17.8614

Surface and Volume Properties
Accessible surface: 690.053	Positive charged surface: 379.54	Negative charged surface: 310.514	Volume: 403.5
Hydrophobic surface: 476.494	Hydrophilic surface: 213.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02395487
NCID-ZINC04707485