MMsINC Database Search


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MMsINC code: MMs00965856

Type: Tautomer
Formula: C₂₁H₁₈FN₃S

SMILES:

S(Cc1ccccc1F)c1nc2c(n1Cc1ccccc1C)cncc2

InChI:

InChI=1/C21H18FN3S/c1-15-6-2-3-7-16(15)13-25-20-12-23-11-10-19(20)24-21(25)26-14-17-8-4-5-9-18(17)22/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1262 kcal/mol

Physical Properties
Molecular Weight: 363.46 g/mol	logS: -6.36829	SlogP: 5.75222	Reactive groups: 0

Topological Properties
Globularity: 0.152848	Sterimol/B1: 2.13021	Sterimol/B2: 2.83312	Sterimol/B3: 6.56127
Sterimol/B4: 9.93583	Sterimol/L: 14.4513

Surface and Volume Properties
Accessible surface: 611.128	Positive charged surface: 367.036	Negative charged surface: 244.093	Volume: 346.125
Hydrophobic surface: 547.354	Hydrophilic surface: 63.774

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

search links for this molecule:

Parent related molecule:

MMs00965855
CHEMDIV-ZINC04914523