MMsINC Database Search


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MMsINC code: MMs01513221

Type: Neutral
Formula: C₁₉H₂₃N₃O₆S

SMILES:

S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1cc(ccc1)C(=O)NCCC(C)C

InChI:

InChI=1/C19H23N3O6S/c1-13(2)9-10-20-19(23)14-5-4-6-16(11-14)29(26,27)21-17-12-15(22(24)25)7-8-18(17)28-3/h4-8,11-13,21H,9-10H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2382 kcal/mol

Physical Properties
Molecular Weight: 421.474 g/mol	logS: -5.59288	SlogP: 3.1801	Reactive groups: 0

Topological Properties
Globularity: 0.130853	Sterimol/B1: 3.55282	Sterimol/B2: 5.72174	Sterimol/B3: 6.17504
Sterimol/B4: 6.31805	Sterimol/L: 16.8718

Surface and Volume Properties
Accessible surface: 674.982	Positive charged surface: 391.388	Negative charged surface: 283.595	Volume: 371
Hydrophobic surface: 442.732	Hydrophilic surface: 232.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.