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MMsINC code: MMs01644595

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

s1cccc1CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1

InChI:

InChI=1/C17H19N3O3S/c21-17(18-12-14-5-4-10-24-14)15-11-13(20(22)23)6-7-16(15)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.432 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.57737	SlogP: 3.843	Reactive groups: 0

Topological Properties
Globularity: 0.0763798	Sterimol/B1: 3.08207	Sterimol/B2: 3.37968	Sterimol/B3: 4.43549
Sterimol/B4: 8.50765	Sterimol/L: 15.9009

Surface and Volume Properties
Accessible surface: 586.755	Positive charged surface: 326.563	Negative charged surface: 260.193	Volume: 315.125
Hydrophobic surface: 465.258	Hydrophilic surface: 121.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.