MMsINC Database Search


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MMsINC code: MMs00861736

Type: Neutral
Formula: C₂₁H₂₁N₅S

SMILES:

s1c2c(ncnc2N2CCN(CC2)c2ccccc2)c2c1nc(cc2C)C

InChI:

InChI=1/C21H21N5S/c1-14-12-15(2)24-21-17(14)18-19(27-21)20(23-13-22-18)26-10-8-25(9-11-26)16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.22 kcal/mol

Physical Properties
Molecular Weight: 375.5 g/mol	logS: -6.00658	SlogP: 4.18294	Reactive groups: 0

Topological Properties
Globularity: 0.0269285	Sterimol/B1: 2.90882	Sterimol/B2: 3.55921	Sterimol/B3: 3.98458
Sterimol/B4: 7.09006	Sterimol/L: 18.7918

Surface and Volume Properties
Accessible surface: 623.239	Positive charged surface: 417.333	Negative charged surface: 200.344	Volume: 356.125
Hydrophobic surface: 526.394	Hydrophilic surface: 96.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.