MMsINC Database Search


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MMsINC code: MMs00678889

Type: Neutral
Formula: C₂₁H₁₅FN₄O₂S

SMILES:

S=C(Nc1cc(ccc1C)-c1oc2cccnc2n1)NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C21H15FN4O2S/c1-12-4-5-14(20-25-18-17(28-20)3-2-10-23-18)11-16(12)24-21(29)26-19(27)13-6-8-15(22)9-7-13/h2-11H,1H3,(H2,24,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.135 kcal/mol

Physical Properties
Molecular Weight: 406.441 g/mol	logS: -9.04096	SlogP: 4.46412	Reactive groups: 0

Topological Properties
Globularity: 0.0197515	Sterimol/B1: 2.24951	Sterimol/B2: 3.2749	Sterimol/B3: 3.50925
Sterimol/B4: 10.5454	Sterimol/L: 19.791

Surface and Volume Properties
Accessible surface: 654.031	Positive charged surface: 354.126	Negative charged surface: 299.905	Volume: 356
Hydrophobic surface: 499.774	Hydrophilic surface: 154.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.