MMsINC Database Search


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MMsINC code: MMs02218471

Type: Neutral
Formula: C₂₀H₂₂F₃N₃S

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CCNCC1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C20H22F3N3S/c21-20(22,23)15-6-7-19-17(14-15)26(16-4-1-2-5-18(16)27-19)11-3-10-25-12-8-24-9-13-25/h1-2,4-7,14,24H,3,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.56 kcal/mol

Physical Properties
Molecular Weight: 393.477 g/mol	logS: -4.81219	SlogP: 4.9149	Reactive groups: 0

Topological Properties
Globularity: 0.0809532	Sterimol/B1: 2.8713	Sterimol/B2: 3.56075	Sterimol/B3: 3.60415
Sterimol/B4: 10.9303	Sterimol/L: 14.8944

Surface and Volume Properties
Accessible surface: 615.16	Positive charged surface: 365.584	Negative charged surface: 249.576	Volume: 352.75
Hydrophobic surface: 437.527	Hydrophilic surface: 177.633

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

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Ions/Tautomers related molecules

MMs02218472
NCID-ZINC01272224