MMsINC Database Search


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MMsINC code: MMs01110724

Type: Neutral
Formula: C₁₆H₁₁N₃O₅S

SMILES:

S(CC(Oc1ccc([N+](=O)[O-])cc1)=O)c1oc(nn1)-c1ccccc1

InChI:

InChI=1/C16H11N3O5S/c20-14(23-13-8-6-12(7-9-13)19(21)22)10-25-16-18-17-15(24-16)11-4-2-1-3-5-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7156 kcal/mol

Physical Properties
Molecular Weight: 357.346 g/mol	logS: -7.90578	SlogP: 3.3425	Reactive groups: 0

Topological Properties
Globularity: 0.0198835	Sterimol/B1: 3.15131	Sterimol/B2: 3.46264	Sterimol/B3: 3.71105
Sterimol/B4: 3.8202	Sterimol/L: 21.6612

Surface and Volume Properties
Accessible surface: 606.691	Positive charged surface: 266.606	Negative charged surface: 340.086	Volume: 299.75
Hydrophobic surface: 379.467	Hydrophilic surface: 227.224

Pharmacophoric Properties
Hydrogen bond donors: 0	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.