MMsINC Database Search


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MMsINC code: MMs02173603

Type: Neutral
Formula: C₁₉H₂₂N₆O₃S

SMILES:

S(=O)(=O)(NCc1nn(nc1C)-c1ccccc1)c1ccc(nc1)N1CCOCC1

InChI:

InChI=1/C19H22N6O3S/c1-15-18(23-25(22-15)16-5-3-2-4-6-16)14-21-29(26,27)17-7-8-19(20-13-17)24-9-11-28-12-10-24/h2-8,13,21H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.257 kcal/mol

Physical Properties
Molecular Weight: 414.49 g/mol	logS: -2.40325	SlogP: 1.55222	Reactive groups: 0

Topological Properties
Globularity: 0.0522996	Sterimol/B1: 2.25413	Sterimol/B2: 2.62576	Sterimol/B3: 5.52179
Sterimol/B4: 7.28757	Sterimol/L: 21.3526

Surface and Volume Properties
Accessible surface: 684.863	Positive charged surface: 440.014	Negative charged surface: 244.849	Volume: 371.625
Hydrophobic surface: 544.65	Hydrophilic surface: 140.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.