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MMsINC code: MMs01835677

Type: Ionized
Formula: C₁₆H₁₅N₆O₃S₂-

SMILES:

S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nnc(n1C)-c1cccnc1

InChI:

InChI=1/C16H16N6O3S2/c1-22-15(11-3-2-8-18-9-11)20-21-16(22)26-10-14(23)19-12-4-6-13(7-5-12)27(17,24)25/h2-9H,10H2,1H3,(H3,17,19,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9529 kcal/mol

Physical Properties
Molecular Weight: 403.467 g/mol	logS: -5.17548	SlogP: 1.9387	Reactive groups: 0

Topological Properties
Globularity: 0.0301013	Sterimol/B1: 2.26234	Sterimol/B2: 2.98519	Sterimol/B3: 4.92945
Sterimol/B4: 4.99834	Sterimol/L: 21.7993

Surface and Volume Properties
Accessible surface: 648.572	Positive charged surface: 349.598	Negative charged surface: 298.974	Volume: 340.875
Hydrophobic surface: 408.208	Hydrophilic surface: 240.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	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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Parent related molecule:

MMs01835676
IBS-ZINC02335062