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MMsINC code: MMs02852495

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1c2c(cc([N+](=O)[O-])cc2)C(N2CCN(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/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.006 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.12242	SlogP: 3.68607	Reactive groups: 0

Topological Properties
Globularity: 0.1281	Sterimol/B1: 3.46697	Sterimol/B2: 3.8504	Sterimol/B3: 4.40555
Sterimol/B4: 8.89167	Sterimol/L: 14.6084

Surface and Volume Properties
Accessible surface: 568.564	Positive charged surface: 346.518	Negative charged surface: 222.046	Volume: 330.625
Hydrophobic surface: 457.071	Hydrophilic surface: 111.493

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

MMs02852496
PUBCHEM-ZINC02016421