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MMsINC code: MMs01620163

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(N1C2C(c3cc(ccc13)C)CN(CC2)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H21N3O2S/c1-13-7-8-16-14(11-13)15-12-20(2)10-9-17(15)21(16)25-19-6-4-3-5-18(19)22(23)24/h3-8,11,15,17H,9-10,12H2,1-2H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.203 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.57409	SlogP: 4.21822	Reactive groups: 0

Topological Properties
Globularity: 0.187007	Sterimol/B1: 2.37002	Sterimol/B2: 3.03159	Sterimol/B3: 5.17188
Sterimol/B4: 10.5372	Sterimol/L: 13.3838

Surface and Volume Properties
Accessible surface: 561.085	Positive charged surface: 351.284	Negative charged surface: 209.801	Volume: 331.25
Hydrophobic surface: 501.242	Hydrophilic surface: 59.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01620164
ENAMINE-ZINC05524690