MMsINC Database Search


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MMsINC code: MMs01572107

Type: Neutral
Formula: C₂₂H₁₇N₅S₂

SMILES:

s1c2c(nc1CSc1nnc(n1Cc1ccccc1)-c1cccnc1)cccc2

InChI:

InChI=1/C22H17N5S2/c1-2-7-16(8-3-1)14-27-21(17-9-6-12-23-13-17)25-26-22(27)28-15-20-24-18-10-4-5-11-19(18)29-20/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2198 kcal/mol

Physical Properties
Molecular Weight: 415.545 g/mol	logS: -6.98078	SlogP: 5.8232	Reactive groups: 0

Topological Properties
Globularity: 0.0485556	Sterimol/B1: 2.41787	Sterimol/B2: 3.33797	Sterimol/B3: 3.94521
Sterimol/B4: 8.03884	Sterimol/L: 19.7971

Surface and Volume Properties
Accessible surface: 664.987	Positive charged surface: 360.528	Negative charged surface: 304.459	Volume: 381.5
Hydrophobic surface: 554.422	Hydrophilic surface: 110.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.