MMsINC Database Search


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MMsINC code: MMs02610505

Type: Neutral
Formula: C₁₆H₁₃N₃O₆S

SMILES:

S(=O)(=O)(C)c1cc2NC(=O)CN(c2cc1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13N3O6S/c1-26(24,25)12-6-7-14-13(8-12)17-15(20)9-18(14)16(21)10-2-4-11(5-3-10)19(22)23/h2-8H,9H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.281 kcal/mol

Physical Properties
Molecular Weight: 375.361 g/mol	logS: -4.53073	SlogP: 1.5972	Reactive groups: 0

Topological Properties
Globularity: 0.0469279	Sterimol/B1: 2.32508	Sterimol/B2: 2.80627	Sterimol/B3: 4.45132
Sterimol/B4: 6.22956	Sterimol/L: 17.9867

Surface and Volume Properties
Accessible surface: 557.515	Positive charged surface: 243.357	Negative charged surface: 314.158	Volume: 301.875
Hydrophobic surface: 305.913	Hydrophilic surface: 251.602

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.