MMsINC Database Search


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MMsINC code: MMs03410557

Type: Neutral
Formula: C₁₈H₂₁N₅S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H21N5S/c1-3-23(4-2)12-8-10-13(11-9-12)24-15-7-5-6-14-16(15)17(19)22-18(20)21-14/h5-11H,3-4H2,1-2H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2379 kcal/mol

Physical Properties
Molecular Weight: 339.467 g/mol	logS: -5.91627	SlogP: 3.7916	Reactive groups: 0

Topological Properties
Globularity: 0.0647065	Sterimol/B1: 2.5532	Sterimol/B2: 2.76396	Sterimol/B3: 4.71302
Sterimol/B4: 6.1556	Sterimol/L: 17.5523

Surface and Volume Properties
Accessible surface: 597.912	Positive charged surface: 403.972	Negative charged surface: 187.973	Volume: 328.875
Hydrophobic surface: 344.464	Hydrophilic surface: 253.448

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