MMsINC Database Search


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MMsINC code: MMs00662767

Type: Neutral
Formula: C₁₉H₂₀N₆OS

SMILES:

S=C(Nc1ccccc1)NC(Nc1nc(c2cc(OCC)ccc2n1)C)=N

InChI:

InChI=1/C19H20N6OS/c1-3-26-14-9-10-16-15(11-14)12(2)21-18(23-16)24-17(20)25-19(27)22-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H4,20,21,22,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8596 kcal/mol

Physical Properties
Molecular Weight: 380.476 g/mol	logS: -6.95856	SlogP: 3.67019	Reactive groups: 0

Topological Properties
Globularity: 0.0263152	Sterimol/B1: 2.56423	Sterimol/B2: 3.32535	Sterimol/B3: 3.55009
Sterimol/B4: 9.67741	Sterimol/L: 17.3646

Surface and Volume Properties
Accessible surface: 651.178	Positive charged surface: 403.123	Negative charged surface: 242.56	Volume: 351.875
Hydrophobic surface: 449.39	Hydrophilic surface: 201.788

Pharmacophoric Properties
Hydrogen bond donors: 4	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.