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MMsINC code: MMs02018198

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(Cc1cc([N+](=O)[O-])ccc1)C1=NCCN1C(=O)c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.401 kcal/mol

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

Topological Properties
Globularity: 0.0810336	Sterimol/B1: 2.36929	Sterimol/B2: 3.36099	Sterimol/B3: 5.41136
Sterimol/B4: 10.0859	Sterimol/L: 17.9008

Surface and Volume Properties
Accessible surface: 658.562	Positive charged surface: 388.12	Negative charged surface: 270.442	Volume: 348.75
Hydrophobic surface: 484.694	Hydrophilic surface: 173.868

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.