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MMsINC code: MMs02852498

Type: Ionized
Formula: C₁₉H₂₂N₃O₂S+

SMILES:

S1c2c(cc([N+](=O)[O-])cc2)C([NH+]2CCN(CC2)C)Cc2c1cccc2

InChI:

InChI=1/C19H21N3O2S/c1-20-8-10-21(11-9-20)17-12-14-4-2-3-5-18(14)25-19-7-6-15(22(23)24)13-16(17)19/h2-7,13,17H,8-12H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.319 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -5.09803	SlogP: 2.26897	Reactive groups: 0

Topological Properties
Globularity: 0.155294	Sterimol/B1: 3.78499	Sterimol/B2: 4.16448	Sterimol/B3: 4.72412
Sterimol/B4: 8.15746	Sterimol/L: 15.1511

Surface and Volume Properties
Accessible surface: 585.732	Positive charged surface: 363.48	Negative charged surface: 222.252	Volume: 339
Hydrophobic surface: 459.343	Hydrophilic surface: 126.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02852497
PUBCHEM-ZINC02016422