MMsINC Database Search


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MMsINC code: MMs03162346

Type: Neutral
Formula: C₁₉H₂₃N₃O₆S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cccc([N+](=O)[O-])c1C)C)c1ccc(OCC)cc1)
C

InChI:

InChI=1/C19H23N3O6S/c1-5-28-16-11-9-15(10-12-16)21(29(4,26)27)14(3)19(23)20-17-7-6-8-18(13(17)2)22(24)25/h6-12,14H,5H2,1-4H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.647 kcal/mol

Physical Properties
Molecular Weight: 421.474 g/mol	logS: -4.95037	SlogP: 3.09512	Reactive groups: 0

Topological Properties
Globularity: 0.190638	Sterimol/B1: 2.19691	Sterimol/B2: 4.7048	Sterimol/B3: 4.77693
Sterimol/B4: 10.2196	Sterimol/L: 16.6972

Surface and Volume Properties
Accessible surface: 660.58	Positive charged surface: 351.33	Negative charged surface: 309.25	Volume: 372.75
Hydrophobic surface: 466.874	Hydrophilic surface: 193.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.