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MMsINC code: MMs01396831

Type: Ionized
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C15H18N4O3S/c1-18(2)13-7-9-19(10-8-13)11-15(20)17-12-3-5-14(6-4-12)23(16,21)22/h3-10H,11H2,1-2H3,(H2-,16,17,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1983 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -2.1712	SlogP: 0.9168	Reactive groups: 0

Topological Properties
Globularity: 0.0521033	Sterimol/B1: 2.37993	Sterimol/B2: 3.46419	Sterimol/B3: 4.82758
Sterimol/B4: 4.89986	Sterimol/L: 18.7103

Surface and Volume Properties
Accessible surface: 593.272	Positive charged surface: 379.29	Negative charged surface: 213.982	Volume: 307
Hydrophobic surface: 413.516	Hydrophilic surface: 179.756

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

MMs01396830
ENAMINE-ZINC03362837