MMsINC Database Search


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MMsINC code: MMs00547103

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.682 kcal/mol

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

Topological Properties
Globularity: 0.0526438	Sterimol/B1: 2.54152	Sterimol/B2: 4.51929	Sterimol/B3: 4.96926
Sterimol/B4: 5.8012	Sterimol/L: 19.1256

Surface and Volume Properties
Accessible surface: 610.14	Positive charged surface: 335.297	Negative charged surface: 274.843	Volume: 352.25
Hydrophobic surface: 474.51	Hydrophilic surface: 135.63

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.