MMsINC Database Search


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MMsINC code: MMs00334745

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H21N3O5S/c1-14-5-6-15(13-18(14)28(26,27)21-11-3-2-4-12-21)19(23)20-16-7-9-17(10-8-16)22(24)25/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3964 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -4.97328	SlogP: 3.33012	Reactive groups: 0

Topological Properties
Globularity: 0.0282497	Sterimol/B1: 2.56602	Sterimol/B2: 3.39275	Sterimol/B3: 4.09324
Sterimol/B4: 7.3841	Sterimol/L: 19.8884

Surface and Volume Properties
Accessible surface: 626.781	Positive charged surface: 330.937	Negative charged surface: 295.844	Volume: 351.75
Hydrophobic surface: 456.122	Hydrophilic surface: 170.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.