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MMsINC code: MMs01396830

Type: Neutral
Formula: C₁₅H₁₉N₄O₃S+

SMILES:

S(=O)(=O)(N)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5761 kcal/mol

Physical Properties
Molecular Weight: 335.408 g/mol	logS: -2.14681	SlogP: 0.5926	Reactive groups: 0

Topological Properties
Globularity: 0.0614091	Sterimol/B1: 2.17292	Sterimol/B2: 3.75411	Sterimol/B3: 5.35888
Sterimol/B4: 5.41848	Sterimol/L: 17.935

Surface and Volume Properties
Accessible surface: 586.496	Positive charged surface: 409.435	Negative charged surface: 177.061	Volume: 304.25
Hydrophobic surface: 383.719	Hydrophilic surface: 202.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01396831
ENAMINE-ZINC03362837