MMsINC Database Search


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MMsINC code: MMs00404945

Type: Ionized
Formula: C₁₈H₂₃N₄O₂S+

SMILES:

s1c(cnc1NC(=O)C[NH+]1CCN(CC1)c1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C18H22N4O2S/c1-13-11-19-18(25-13)20-17(24)12-21-7-9-22(10-8-21)16-5-3-15(4-6-16)14(2)23/h3-6,11H,7-10,12H2,1-2H3,(H,19,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7623 kcal/mol

Physical Properties
Molecular Weight: 359.474 g/mol	logS: -3.42809	SlogP: 0.99772	Reactive groups: 0

Topological Properties
Globularity: 0.0261032	Sterimol/B1: 2.99328	Sterimol/B2: 3.11494	Sterimol/B3: 3.902
Sterimol/B4: 5.72184	Sterimol/L: 22.1303

Surface and Volume Properties
Accessible surface: 647.075	Positive charged surface: 438.899	Negative charged surface: 208.176	Volume: 346.375
Hydrophobic surface: 507.286	Hydrophilic surface: 139.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00404944
ASINEX-ZINC04927247