MMsINC Database Search


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MMsINC code: MMs02045107

Type: Neutral
Formula: C₂₀H₁₆FN₅OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1ncnc2n(ncc12)-c1ccc(F)cc1

InChI:

InChI=1/C20H16FN5OS/c1-13-3-2-4-15(9-13)25-18(27)11-28-20-17-10-24-26(19(17)22-12-23-20)16-7-5-14(21)6-8-16/h2-10,12H,11H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.67 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -7.15082	SlogP: 3.99382	Reactive groups: 0

Topological Properties
Globularity: 0.00882439	Sterimol/B1: 2.29252	Sterimol/B2: 3.20721	Sterimol/B3: 3.40107
Sterimol/B4: 5.54323	Sterimol/L: 22.4996

Surface and Volume Properties
Accessible surface: 653.739	Positive charged surface: 384.16	Negative charged surface: 264.022	Volume: 352.25
Hydrophobic surface: 517.843	Hydrophilic surface: 135.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.