MMsINC Database Search


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MMsINC code: MMs02935511

Type: Neutral
Formula: C₁₉H₁₅N₅O₃S₃

SMILES:

s1c2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)cccc2

InChI:

InChI=1/C19H15N5O3S3/c25-17(12-28-19-23-15-4-1-2-5-16(15)29-19)22-13-6-8-14(9-7-13)30(26,27)24-18-20-10-3-11-21-18/h1-11H,12H2,(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)=39.6041 kcal/mol

Physical Properties
Molecular Weight: 457.559 g/mol	logS: -6.856	SlogP: 3.6179	Reactive groups: 0

Topological Properties
Globularity: 0.0172385	Sterimol/B1: 3.12722	Sterimol/B2: 3.95041	Sterimol/B3: 5.15172
Sterimol/B4: 5.3239	Sterimol/L: 22.3156

Surface and Volume Properties
Accessible surface: 696.793	Positive charged surface: 375.692	Negative charged surface: 321.101	Volume: 379.875
Hydrophobic surface: 466.02	Hydrophilic surface: 230.773

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.