MMsINC Database Search


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MMsINC code: MMs00313211

Type: Neutral
Formula: C₁₇H₂₆N₆O₃S

SMILES:

S(CC(=O)N1CCN(CC1)CC)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C17H26N6O3S/c1-5-21-7-9-22(10-8-21)12(24)11-27-16-18-14-13(23(16)6-2)15(25)20(4)17(26)19(14)3/h5-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3761 kcal/mol

Physical Properties
Molecular Weight: 394.5 g/mol	logS: -3.0792	SlogP: 1.0674	Reactive groups: 0

Topological Properties
Globularity: 0.0322376	Sterimol/B1: 2.12275	Sterimol/B2: 2.49999	Sterimol/B3: 4.67763
Sterimol/B4: 8.82915	Sterimol/L: 18.3079

Surface and Volume Properties
Accessible surface: 660.632	Positive charged surface: 523.744	Negative charged surface: 136.888	Volume: 366
Hydrophobic surface: 473.842	Hydrophilic surface: 186.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00313212
ASINEX-ZINC04162171