MMsINC Database Search


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MMsINC code: MMs02383200

Type: Neutral
Formula: C₂₃H₂₆F₃N₃S

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C1CC1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.355 kcal/mol

Physical Properties
Molecular Weight: 433.542 g/mol	logS: -5.49552	SlogP: 5.7897	Reactive groups: 0

Topological Properties
Globularity: 0.0900614	Sterimol/B1: 2.40594	Sterimol/B2: 3.4214	Sterimol/B3: 4.69553
Sterimol/B4: 10.8431	Sterimol/L: 17.0124

Surface and Volume Properties
Accessible surface: 672.069	Positive charged surface: 394.461	Negative charged surface: 277.608	Volume: 399.125
Hydrophobic surface: 491.415	Hydrophilic surface: 180.654

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

MMs02383201
NCID-ZINC04215486