MMsINC Database Search


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MMsINC code: MMs02796335

Type: Neutral
Formula: C₂₂H₁₇N₅S₂

SMILES:

s1c2c(nc1SCc1nc(NCc3cccnc3)c3c(n1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3166 kcal/mol

Physical Properties
Molecular Weight: 415.545 g/mol	logS: -6.65987	SlogP: 6.0717	Reactive groups: 0

Topological Properties
Globularity: 0.0451179	Sterimol/B1: 3.46419	Sterimol/B2: 3.7239	Sterimol/B3: 4.17331
Sterimol/B4: 9.97666	Sterimol/L: 19.3596

Surface and Volume Properties
Accessible surface: 706.906	Positive charged surface: 405.38	Negative charged surface: 295.991	Volume: 382
Hydrophobic surface: 567.93	Hydrophilic surface: 138.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.