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MMsINC code: MMs02574395

Type: Neutral
Formula: C₁₈H₁₈FN₃OS

SMILES:

S\C(=N\N=C\c1ccc(OCc2ccccc2F)cc1)\NCC=C

InChI:

InChI=1/C18H18FN3OS/c1-2-11-20-18(24)22-21-12-14-7-9-16(10-8-14)23-13-15-5-3-4-6-17(15)19/h2-10,12H,1,11,13H2,(H2,20,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3082 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.51893	SlogP: 4.0664	Reactive groups: 0

Topological Properties
Globularity: 0.00535395	Sterimol/B1: 2.2291	Sterimol/B2: 3.2869	Sterimol/B3: 3.59577
Sterimol/B4: 5.94105	Sterimol/L: 22.7845

Surface and Volume Properties
Accessible surface: 638.824	Positive charged surface: 345.663	Negative charged surface: 293.161	Volume: 327.25
Hydrophobic surface: 457.719	Hydrophilic surface: 181.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.