MMsINC Database Search


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MMsINC code: MMs01692739

Type: Neutral
Formula: C₁₉H₁₅N₃O₆S

SMILES:

S(Oc1ccc(cc1)C(=O)Nc1ncc(cc1)C)(=O)(=O)c1cc([N+](=O)[O-])ccc
1

InChI:

InChI=1/C19H15N3O6S/c1-13-5-10-18(20-12-13)21-19(23)14-6-8-16(9-7-14)28-29(26,27)17-4-2-3-15(11-17)22(24)25/h2-12H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.516 kcal/mol

Physical Properties
Molecular Weight: 413.41 g/mol	logS: -5.45602	SlogP: 3.31822	Reactive groups: 0

Topological Properties
Globularity: 0.036722	Sterimol/B1: 3.32756	Sterimol/B2: 3.79399	Sterimol/B3: 5.28205
Sterimol/B4: 6.10191	Sterimol/L: 17.8828

Surface and Volume Properties
Accessible surface: 631.548	Positive charged surface: 302.98	Negative charged surface: 328.568	Volume: 346.125
Hydrophobic surface: 429.603	Hydrophilic surface: 201.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.