MMsINC Database Search


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MMsINC code: MMs00313212

Type: Ionized
Formula: C₁₇H₂₇N₆O₃S+

SMILES:

S(CC(=O)N1CC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.27239 kcal/mol

Physical Properties
Molecular Weight: 395.508 g/mol	logS: -3.05481	SlogP: -0.3497	Reactive groups: 0

Topological Properties
Globularity: 0.0281816	Sterimol/B1: 2.21674	Sterimol/B2: 2.47956	Sterimol/B3: 4.58699
Sterimol/B4: 8.87006	Sterimol/L: 18.6934

Surface and Volume Properties
Accessible surface: 668.18	Positive charged surface: 529.773	Negative charged surface: 138.407	Volume: 372.25
Hydrophobic surface: 453.053	Hydrophilic surface: 215.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00313211
ASINEX-ZINC04162171