MMsINC Database Search


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MMsINC code: MMs00174179

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9797 kcal/mol

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

Topological Properties
Globularity: 0.0324903	Sterimol/B1: 3.18303	Sterimol/B2: 3.55241	Sterimol/B3: 4.48743
Sterimol/B4: 8.24608	Sterimol/L: 17.4656

Surface and Volume Properties
Accessible surface: 641.213	Positive charged surface: 345.333	Negative charged surface: 295.88	Volume: 356.125
Hydrophobic surface: 476.623	Hydrophilic surface: 164.59

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.