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MMsINC code: MMs01701283

Type: Ionized
Formula: C₁₆H₂₇N₄O₄S+

SMILES:

S(=O)(=O)(NCCC[NH+](C)C)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C16H26N4O4S/c1-18(2)10-6-9-17-25(23,24)14-7-8-15(16(13-14)20(21)22)19-11-4-3-5-12-19/h7-8,13,17H,3-6,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6114 kcal/mol

Physical Properties
Molecular Weight: 371.482 g/mol	logS: -2.76992	SlogP: 0.398	Reactive groups: 0

Topological Properties
Globularity: 0.0579965	Sterimol/B1: 2.3123	Sterimol/B2: 2.71895	Sterimol/B3: 5.13857
Sterimol/B4: 8.6524	Sterimol/L: 18.045

Surface and Volume Properties
Accessible surface: 630.75	Positive charged surface: 452.855	Negative charged surface: 177.895	Volume: 348.375
Hydrophobic surface: 413.092	Hydrophilic surface: 217.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01701282
ENAMINE-ZINC06831552