MMsINC Database Search


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MMsINC code: MMs01867473

Type: Neutral
Formula: C₁₈H₁₄ClF₂N₃S

SMILES:

Clc1cc(ccc1)-c1nnc(SCc2c(F)cccc2F)n1CC=C

InChI:

InChI=1/C18H14ClF2N3S/c1-2-9-24-17(12-5-3-6-13(19)10-12)22-23-18(24)25-11-14-15(20)7-4-8-16(14)21/h2-8,10H,1,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.022 kcal/mol

Physical Properties
Molecular Weight: 377.846 g/mol	logS: -7.77457	SlogP: 5.8878	Reactive groups: 0

Topological Properties
Globularity: 0.0444998	Sterimol/B1: 2.26228	Sterimol/B2: 3.6258	Sterimol/B3: 3.71379
Sterimol/B4: 7.8298	Sterimol/L: 18.1755

Surface and Volume Properties
Accessible surface: 607.76	Positive charged surface: 273.864	Negative charged surface: 333.895	Volume: 327.5
Hydrophobic surface: 495.069	Hydrophilic surface: 112.691

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: 1

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Ions/Tautomers related molecules: no related molecules available.