MMsINC Database Search


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MMsINC code: MMs02526228

Type: Neutral
Formula: C₁₉H₁₅N₅O₃S₂

SMILES:

s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C19H15N5O3S2/c25-19(21-16-11-4-5-12-20-16)17(13-7-2-1-3-8-13)24-29(26,27)15-10-6-9-14-18(15)23-28-22-14/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5094 kcal/mol

Physical Properties
Molecular Weight: 425.493 g/mol	logS: -4.55006	SlogP: 2.8401	Reactive groups: 0

Topological Properties
Globularity: 0.132096	Sterimol/B1: 2.44845	Sterimol/B2: 4.20924	Sterimol/B3: 5.16112
Sterimol/B4: 8.40105	Sterimol/L: 16.505

Surface and Volume Properties
Accessible surface: 594.005	Positive charged surface: 351.081	Negative charged surface: 242.924	Volume: 357.125
Hydrophobic surface: 396.39	Hydrophilic surface: 197.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.