MMsINC Database Search


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MMsINC code: MMs01930880

Type: Ionized
Formula: C₁₄H₂₁N₄O₃S+

SMILES:

S(=O)(=O)(Nc1cc2nc3n(CC[NH+](C3)CCOC)c2cc1)C

InChI:

InChI=1/C14H20N4O3S/c1-21-8-7-17-5-6-18-13-4-3-11(16-22(2,19)20)9-12(13)15-14(18)10-17/h3-4,9,16H,5-8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5845 kcal/mol

Physical Properties
Molecular Weight: 325.413 g/mol	logS: -1.50693	SlogP: -0.0145	Reactive groups: 0

Topological Properties
Globularity: 0.0759743	Sterimol/B1: 2.17857	Sterimol/B2: 2.41108	Sterimol/B3: 4.81841
Sterimol/B4: 6.91485	Sterimol/L: 16.816

Surface and Volume Properties
Accessible surface: 562.799	Positive charged surface: 405.178	Negative charged surface: 157.621	Volume: 295.375
Hydrophobic surface: 419.367	Hydrophilic surface: 143.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01930879
IBS-ZINC05208075