MMsINC Database Search


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MMsINC code: MMs03097355

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C19H23N3O4S/c1-14-5-4-6-18(16(14)3)20-9-11-21(12-10-20)27(25,26)19-13-17(22(23)24)8-7-15(19)2/h4-8,13H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.003 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.75412	SlogP: 3.03096	Reactive groups: 0

Topological Properties
Globularity: 0.145674	Sterimol/B1: 4.38702	Sterimol/B2: 4.44069	Sterimol/B3: 5.06381
Sterimol/B4: 5.36417	Sterimol/L: 15.961

Surface and Volume Properties
Accessible surface: 597.767	Positive charged surface: 317.225	Negative charged surface: 280.542	Volume: 351.125
Hydrophobic surface: 453.544	Hydrophilic surface: 144.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.