MMsINC Database Search


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MMsINC code: MMs01831138

Type: Neutral
Formula: C₂₁H₁₈FN₃OS

SMILES:

s1cccc1C(=O)NC(C)c1nc2c(n1Cc1ccccc1F)cccc2

InChI:

InChI=1/C21H18FN3OS/c1-14(23-21(26)19-11-6-12-27-19)20-24-17-9-4-5-10-18(17)25(20)13-15-7-2-3-8-16(15)22/h2-12,14H,13H2,1H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9813 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -5.6412	SlogP: 5.1381	Reactive groups: 0

Topological Properties
Globularity: 0.0796493	Sterimol/B1: 2.31418	Sterimol/B2: 4.67037	Sterimol/B3: 5.47633
Sterimol/B4: 7.99804	Sterimol/L: 16.3875

Surface and Volume Properties
Accessible surface: 618.297	Positive charged surface: 312.919	Negative charged surface: 305.378	Volume: 352.125
Hydrophobic surface: 538.211	Hydrophilic surface: 80.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.