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MMsINC code: MMs01561282

Type: Neutral
Formula: C₁₇H₂₃N₄O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)C[NH2+]Cc2ccncc2)ccc1C

InChI:

InChI=1/C17H22N4O3S/c1-13-4-5-15(10-16(13)25(23,24)21(2)3)20-17(22)12-19-11-14-6-8-18-9-7-14/h4-10,19H,11-12H2,1-3H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2001 kcal/mol

Physical Properties
Molecular Weight: 363.462 g/mol	logS: -1.91331	SlogP: 0.60882	Reactive groups: 0

Topological Properties
Globularity: 0.0438534	Sterimol/B1: 2.37911	Sterimol/B2: 3.99629	Sterimol/B3: 4.07028
Sterimol/B4: 7.21952	Sterimol/L: 19.1033

Surface and Volume Properties
Accessible surface: 632.972	Positive charged surface: 451.481	Negative charged surface: 181.491	Volume: 346.125
Hydrophobic surface: 477.227	Hydrophilic surface: 155.745

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

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Ions/Tautomers related molecules

MMs01561283
ENAMINE-ZINC04871731