MMsINC Database Search


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MMsINC code: MMs00204896

Type: Neutral
Formula: C₁₈H₁₇N₅O₃S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C18H17N5O3S/c1-12-10-17(21-13(2)20-12)23-27(25,26)16-7-5-15(6-8-16)22-18(24)14-4-3-9-19-11-14/h3-11H,1-2H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6475 kcal/mol

Physical Properties
Molecular Weight: 383.432 g/mol	logS: -3.27837	SlogP: 2.54154	Reactive groups: 0

Topological Properties
Globularity: 0.0813391	Sterimol/B1: 2.30668	Sterimol/B2: 2.9878	Sterimol/B3: 6.35572
Sterimol/B4: 7.52518	Sterimol/L: 18.1076

Surface and Volume Properties
Accessible surface: 619.824	Positive charged surface: 363.973	Negative charged surface: 255.851	Volume: 335.375
Hydrophobic surface: 454.498	Hydrophilic surface: 165.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.