MMsINC Database Search


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MMsINC code: MMs00363789

Type: Neutral
Formula: C₁₆H₁₇N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCC)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C16H17N3O5S/c1-2-17-16(20)12-18(13-8-10-14(11-9-13)19(21)22)25(23,24)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7096 kcal/mol

Physical Properties
Molecular Weight: 363.394 g/mol	logS: -4.41231	SlogP: 1.9262	Reactive groups: 0

Topological Properties
Globularity: 0.203307	Sterimol/B1: 2.45241	Sterimol/B2: 3.17553	Sterimol/B3: 5.93672
Sterimol/B4: 9.19027	Sterimol/L: 14.2596

Surface and Volume Properties
Accessible surface: 569.44	Positive charged surface: 292.721	Negative charged surface: 276.72	Volume: 314.25
Hydrophobic surface: 377.994	Hydrophilic surface: 191.446

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.