MMsINC Database Search


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MMsINC code: MMs03191257

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc([N+](=O)[O-])ccc1C(C)C

InChI:

InChI=1/C19H23N3O4S/c1-15(2)18-9-8-17(22(23)24)14-19(18)27(25,26)21-12-10-20(11-13-21)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.308 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -5.15017	SlogP: 3.2291	Reactive groups: 0

Topological Properties
Globularity: 0.100717	Sterimol/B1: 2.34039	Sterimol/B2: 4.59721	Sterimol/B3: 4.90443
Sterimol/B4: 6.29739	Sterimol/L: 16.1923

Surface and Volume Properties
Accessible surface: 584.936	Positive charged surface: 336.94	Negative charged surface: 247.997	Volume: 355.625
Hydrophobic surface: 428.036	Hydrophilic surface: 156.9

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.