MMsINC Database Search


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MMsINC code: MMs00863939

Type: Neutral
Formula: C₂₁H₂₂N₆O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NCc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C21H22N6O2S/c1-14-12-15(2)24-21(23-14)26-30(28,29)17-10-8-16(9-11-17)22-13-20-25-18-6-4-5-7-19(18)27(20)3/h4-12,22H,13H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6129 kcal/mol

Physical Properties
Molecular Weight: 422.513 g/mol	logS: -4.88799	SlogP: 4.01864	Reactive groups: 0

Topological Properties
Globularity: 0.0601008	Sterimol/B1: 2.14823	Sterimol/B2: 3.26221	Sterimol/B3: 5.63194
Sterimol/B4: 7.66587	Sterimol/L: 20.0962

Surface and Volume Properties
Accessible surface: 686.94	Positive charged surface: 413.586	Negative charged surface: 273.354	Volume: 386
Hydrophobic surface: 534.638	Hydrophilic surface: 152.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.