MMsINC Database Search


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MMsINC code: MMs02690226

Type: Ionized
Formula: C₁₄H₂₅N₄O₃S+

SMILES:

S(=O)(=O)(NC(C)C)c1cccnc1N1CC[NH+](CC1)CCO

InChI:

InChI=1/C14H24N4O3S/c1-12(2)16-22(20,21)13-4-3-5-15-14(13)18-8-6-17(7-9-18)10-11-19/h3-5,12,16,19H,6-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5971 kcal/mol

Physical Properties
Molecular Weight: 329.445 g/mol	logS: -0.67761	SlogP: -1.5345	Reactive groups: 0

Topological Properties
Globularity: 0.165733	Sterimol/B1: 2.26493	Sterimol/B2: 3.82369	Sterimol/B3: 4.18442
Sterimol/B4: 8.87472	Sterimol/L: 13.4085

Surface and Volume Properties
Accessible surface: 540.737	Positive charged surface: 410.552	Negative charged surface: 130.184	Volume: 313.5
Hydrophobic surface: 370.34	Hydrophilic surface: 170.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02690225
PUBCHEM-ZINC00481458