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MMsINC code: MMs03143971

Type: Ionized
Formula: C₁₇H₂₃N₄OS+

SMILES:

S=C(Nc1ccc(OC)cc1)NCC([NH+](C)C)c1cccnc1

InChI:

InChI=1/C17H22N4OS/c1-21(2)16(13-5-4-10-18-11-13)12-19-17(23)20-14-6-8-15(22-3)9-7-14/h4-11,16H,12H2,1-3H3,(H2,19,20,23)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1458 kcal/mol

Physical Properties
Molecular Weight: 331.464 g/mol	logS: -3.07847	SlogP: 1.3579	Reactive groups: 0

Topological Properties
Globularity: 0.0583595	Sterimol/B1: 2.42029	Sterimol/B2: 3.86423	Sterimol/B3: 4.38571
Sterimol/B4: 5.38477	Sterimol/L: 20.1452

Surface and Volume Properties
Accessible surface: 609.098	Positive charged surface: 440.8	Negative charged surface: 168.298	Volume: 336.375
Hydrophobic surface: 463.47	Hydrophilic surface: 145.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03143970
PUBCHEM-ZINC04636035