MMsINC Database Search


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MMsINC code: MMs00209251

Type: Neutral
Formula: C₂₀H₁₇N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C20H17N5O2S/c26-18(22-13-17-9-5-11-27-17)14-28-20-24-23-19(15-6-4-10-21-12-15)25(20)16-7-2-1-3-8-16/h1-12H,13-14H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.158 kcal/mol

Physical Properties
Molecular Weight: 391.455 g/mol	logS: -6.44395	SlogP: 3.5972	Reactive groups: 0

Topological Properties
Globularity: 0.0292856	Sterimol/B1: 2.43231	Sterimol/B2: 3.37916	Sterimol/B3: 3.56343
Sterimol/B4: 9.23498	Sterimol/L: 20.1574

Surface and Volume Properties
Accessible surface: 664.675	Positive charged surface: 377.294	Negative charged surface: 287.382	Volume: 359.75
Hydrophobic surface: 518.673	Hydrophilic surface: 146.002

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.