MMsINC Database Search


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MMsINC code: MMs00359894

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1C)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C17H19N3O4S/c1-14-13-18(15-7-9-16(10-8-15)20(21)22)11-12-19(14)25(23,24)17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.232 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -4.28647	SlogP: 2.4942	Reactive groups: 0

Topological Properties
Globularity: 0.0436707	Sterimol/B1: 2.29011	Sterimol/B2: 3.24519	Sterimol/B3: 4.07069
Sterimol/B4: 6.0977	Sterimol/L: 18.1868

Surface and Volume Properties
Accessible surface: 561.947	Positive charged surface: 284.223	Negative charged surface: 277.724	Volume: 318.5
Hydrophobic surface: 408.885	Hydrophilic surface: 153.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.