MMsINC Database Search


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MMsINC code: MMs03307744

Type: Neutral
Formula: C₁₆H₁₁N₃O₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\C(=O)N=C1NC(=O)C

InChI:

InChI=1/C16H11N3O5S/c1-9(20)17-16-18-15(21)14(25-16)8-12-6-7-13(24-12)10-2-4-11(5-3-10)19(22)23/h2-8H,1H3,(H,17,18,20,21)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4286 kcal/mol

Physical Properties
Molecular Weight: 357.346 g/mol	logS: -6.51708	SlogP: 2.9612	Reactive groups: 0

Topological Properties
Globularity: 0.00255767	Sterimol/B1: 2.37475	Sterimol/B2: 2.37536	Sterimol/B3: 3.60594
Sterimol/B4: 8.72704	Sterimol/L: 17.3051

Surface and Volume Properties
Accessible surface: 578.393	Positive charged surface: 260.692	Negative charged surface: 317.701	Volume: 301.625
Hydrophobic surface: 340.165	Hydrophilic surface: 238.228

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.