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MMsINC code: MMs02313142

Type: Neutral
Formula: C₂₄H₂₉ClF₃N₃OS

SMILES:

ClCCOCCN1CCN(CC1)CCCN1c2cc(ccc2Sc2c1cccc2)C(F)(F)F

InChI:

InChI=1/C24H29ClF3N3OS/c25-8-16-32-17-15-30-13-11-29(12-14-30)9-3-10-31-20-4-1-2-5-22(20)33-23-7-6-19(18-21(23)31)24(26,27)28/h1-2,4-7,18H,3,8-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.39 kcal/mol

Physical Properties
Molecular Weight: 500.029 g/mol	logS: -5.85106	SlogP: 5.8827	Reactive groups: 1

Topological Properties
Globularity: 0.0593555	Sterimol/B1: 2.5054	Sterimol/B2: 2.97223	Sterimol/B3: 4.26188
Sterimol/B4: 10.3849	Sterimol/L: 19.7415

Surface and Volume Properties
Accessible surface: 770.251	Positive charged surface: 462.704	Negative charged surface: 307.547	Volume: 447.5
Hydrophobic surface: 559.658	Hydrophilic surface: 210.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02313143
NCID-ZINC01678348