MMsINC Database Search


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MMsINC code: MMs02153676

Type: Neutral
Formula: C₂₁H₁₂F₃N₃S

SMILES:

s1cccc1-c1nn2c(N=C(C=C2C(F)(F)F)c2cc3c(cc2)cccc3)c1

InChI:

InChI=1/C21H12F3N3S/c22-21(23,24)19-11-16(15-8-7-13-4-1-2-5-14(13)10-15)25-20-12-17(26-27(19)20)18-6-3-9-28-18/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2841 kcal/mol

Physical Properties
Molecular Weight: 395.408 g/mol	logS: -7.94854	SlogP: 6.7223	Reactive groups: 0

Topological Properties
Globularity: 0.00303107	Sterimol/B1: 2.63738	Sterimol/B2: 2.63876	Sterimol/B3: 3.69758
Sterimol/B4: 7.19202	Sterimol/L: 19.2071

Surface and Volume Properties
Accessible surface: 622.15	Positive charged surface: 231.187	Negative charged surface: 379.892	Volume: 334.375
Hydrophobic surface: 492.524	Hydrophilic surface: 129.626

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: no related molecules available.