MMsINC Database Search


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MMsINC code: MMs01589680

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

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

InChI:

InChI=1/C17H19N3O4S/c1-14-7-8-16(20(21)22)13-17(14)25(23,24)19-11-9-18(10-12-19)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.936 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -4.11973	SlogP: 2.41412	Reactive groups: 0

Topological Properties
Globularity: 0.217543	Sterimol/B1: 2.56101	Sterimol/B2: 3.48007	Sterimol/B3: 6.34062
Sterimol/B4: 6.66379	Sterimol/L: 14.4591

Surface and Volume Properties
Accessible surface: 546.915	Positive charged surface: 276.055	Negative charged surface: 270.86	Volume: 319.5
Hydrophobic surface: 401.491	Hydrophilic surface: 145.424

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.