MMsINC Database Search


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MMsINC code: MMs00178891

Type: Neutral
Formula: C₂₃H₁₇N₅OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C23H17N5OS/c29-21(19-14-25-20-11-5-4-10-18(19)20)15-30-23-27-26-22(16-7-6-12-24-13-16)28(23)17-8-2-1-3-9-17/h1-14,25H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.809 kcal/mol

Physical Properties
Molecular Weight: 411.489 g/mol	logS: -7.14106	SlogP: 4.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0179345	Sterimol/B1: 2.47856	Sterimol/B2: 3.38833	Sterimol/B3: 3.51391
Sterimol/B4: 8.98034	Sterimol/L: 20.6759

Surface and Volume Properties
Accessible surface: 670.314	Positive charged surface: 369.497	Negative charged surface: 295.47	Volume: 380.75
Hydrophobic surface: 518.117	Hydrophilic surface: 152.197

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: 0

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Ions/Tautomers related molecules: no related molecules available.