MMsINC Database Search


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MMsINC code: MMs03481262

Type: Neutral
Formula: C₁₉H₁₇N₃O₅S

SMILES:

S=C1N(C(=O)/C(/N1C)=C/c1cc([N+](=O)[O-])c(O)cc1)c1ccc(OCC)cc
1

InChI:

InChI=1/C19H17N3O5S/c1-3-27-14-7-5-13(6-8-14)21-18(24)16(20(2)19(21)28)11-12-4-9-17(23)15(10-12)22(25)26/h4-11,23H,3H2,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.937 kcal/mol

Physical Properties
Molecular Weight: 399.427 g/mol	logS: -6.3694	SlogP: 3.3035	Reactive groups: 0

Topological Properties
Globularity: 0.0707273	Sterimol/B1: 3.03807	Sterimol/B2: 4.51974	Sterimol/B3: 4.56446
Sterimol/B4: 8.04226	Sterimol/L: 16.8454

Surface and Volume Properties
Accessible surface: 646.143	Positive charged surface: 362.964	Negative charged surface: 283.179	Volume: 352.25
Hydrophobic surface: 422.728	Hydrophilic surface: 223.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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.