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MMsINC code: MMs01646172

Type: Ionized
Formula: C₁₇H₁₆N₅O₃S₂-

SMILES:

S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nc(cn1N)-c1ccccc1

InChI:

InChI=1/C17H17N5O3S2/c18-22-10-15(12-4-2-1-3-5-12)21-17(22)26-11-16(23)20-13-6-8-14(9-7-13)27(19,24)25/h1-10H,11,18H2,(H3,19,20,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6213 kcal/mol

Physical Properties
Molecular Weight: 402.479 g/mol	logS: -6.23478	SlogP: 1.9663	Reactive groups: 0

Topological Properties
Globularity: 0.0376844	Sterimol/B1: 2.6865	Sterimol/B2: 3.76217	Sterimol/B3: 4.11687
Sterimol/B4: 8.51219	Sterimol/L: 20.4973

Surface and Volume Properties
Accessible surface: 666.338	Positive charged surface: 320.801	Negative charged surface: 345.537	Volume: 346.875
Hydrophobic surface: 391.263	Hydrophilic surface: 275.075

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs01646170
ENAMINE-ZINC05937187