MMsINC Database Search


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MMsINC code: MMs01986694

Type: Neutral
Formula: C₁₉H₁₅N₅O₃S₂

SMILES:

s1c2c(nc1C(=O)Nc1ccc(S(=O)(=O)Nc3nc(ccn3)C)cc1)cccc2

InChI:

InChI=1/C19H15N5O3S2/c1-12-10-11-20-19(21-12)24-29(26,27)14-8-6-13(7-9-14)22-17(25)18-23-15-4-2-3-5-16(15)28-18/h2-11H,1H3,(H,22,25)(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1986 kcal/mol

Physical Properties
Molecular Weight: 425.493 g/mol	logS: -5.35163	SlogP: 3.44782	Reactive groups: 0

Topological Properties
Globularity: 0.0461181	Sterimol/B1: 2.38964	Sterimol/B2: 2.49712	Sterimol/B3: 5.55308
Sterimol/B4: 8.78924	Sterimol/L: 19.0145

Surface and Volume Properties
Accessible surface: 659.292	Positive charged surface: 346.385	Negative charged surface: 312.907	Volume: 361.25
Hydrophobic surface: 479.933	Hydrophilic surface: 179.359

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.