MMsINC Database Search


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MMsINC code: MMs01013908

Type: Tautomer
Formula: C₂₁H₁₈FN₃S

SMILES:

S(Cc1ccc(F)cc1)c1nc2ncccc2n1Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1856 kcal/mol

Physical Properties
Molecular Weight: 363.46 g/mol	logS: -7.60535	SlogP: 5.75222	Reactive groups: 0

Topological Properties
Globularity: 0.0831594	Sterimol/B1: 2.20793	Sterimol/B2: 2.55183	Sterimol/B3: 4.73397
Sterimol/B4: 11.0977	Sterimol/L: 15.5377

Surface and Volume Properties
Accessible surface: 626.005	Positive charged surface: 363.34	Negative charged surface: 262.665	Volume: 347.625
Hydrophobic surface: 546.64	Hydrophilic surface: 79.365

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:

MMs01013907
CHEMDIV-ZINC06751045