MMsINC Database Search


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MMsINC code: MMs00858749

Type: Neutral
Formula: C₁₇H₂₁N₅S₂

SMILES:

s1c(-c2nc(sc2)Nc2ccc(N(CC)CC)cc2)c(nc1N)C

InChI:

InChI=1/C17H21N5S2/c1-4-22(5-2)13-8-6-12(7-9-13)20-17-21-14(10-23-17)15-11(3)19-16(18)24-15/h6-10H,4-5H2,1-3H3,(H2,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9029 kcal/mol

Physical Properties
Molecular Weight: 359.522 g/mol	logS: -4.92802	SlogP: 4.74702	Reactive groups: 0

Topological Properties
Globularity: 0.0179339	Sterimol/B1: 2.52947	Sterimol/B2: 2.59114	Sterimol/B3: 3.34492
Sterimol/B4: 6.66814	Sterimol/L: 19.4585

Surface and Volume Properties
Accessible surface: 621.899	Positive charged surface: 390.42	Negative charged surface: 231.479	Volume: 340
Hydrophobic surface: 426.934	Hydrophilic surface: 194.965

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.