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MMsINC code: MMs02017778

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)c1ccccc1OCC

InChI:

InChI=1/C19H19N3O4S/c1-2-26-17-6-4-3-5-16(17)18(23)21-12-11-20-19(21)27-13-14-7-9-15(10-8-14)22(24)25/h3-10H,2,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.476 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -6.0395	SlogP: 4.0051	Reactive groups: 0

Topological Properties
Globularity: 0.0596909	Sterimol/B1: 2.40583	Sterimol/B2: 3.13436	Sterimol/B3: 4.41751
Sterimol/B4: 10.2489	Sterimol/L: 18.4282

Surface and Volume Properties
Accessible surface: 652.685	Positive charged surface: 386.488	Negative charged surface: 266.197	Volume: 348
Hydrophobic surface: 477.227	Hydrophilic surface: 175.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.