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MMsINC code: MMs00566073

Type: Neutral
Formula: C₁₅H₁₅N₅O₃S₂

SMILES:

S(CC(=O)NCc1ccc(S(=O)(=O)N)cc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H15N5O3S2/c16-25(22,23)11-5-3-10(4-6-11)8-18-13(21)9-24-15-19-12-2-1-7-17-14(12)20-15/h1-7H,8-9H2,(H,18,21)(H2,16,22,23)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4405 kcal/mol

Physical Properties
Molecular Weight: 377.449 g/mol	logS: -5.57372	SlogP: 1.2802	Reactive groups: 0

Topological Properties
Globularity: 0.0256683	Sterimol/B1: 3.49644	Sterimol/B2: 3.61792	Sterimol/B3: 3.61793
Sterimol/B4: 6.28987	Sterimol/L: 20.9734

Surface and Volume Properties
Accessible surface: 625.811	Positive charged surface: 361.025	Negative charged surface: 264.787	Volume: 314.625
Hydrophobic surface: 328.947	Hydrophilic surface: 296.864

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00566074
CHEMBLOCK-ZINC04626079