MMsINC Database Search


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MMsINC code: MMs01311840

Type: Neutral
Formula: C₁₅H₉NO₅S

SMILES:

S(C=1C(Oc2c(cccc2)C=1O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H9NO5S/c17-13-11-3-1-2-4-12(11)21-15(18)14(13)22-10-7-5-9(6-8-10)16(19)20/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.005 kcal/mol

Physical Properties
Molecular Weight: 315.305 g/mol	logS: -6.1166	SlogP: 3.5327	Reactive groups: 0

Topological Properties
Globularity: 0.073652	Sterimol/B1: 2.1858	Sterimol/B2: 4.48833	Sterimol/B3: 4.57098
Sterimol/B4: 5.42351	Sterimol/L: 15.4681

Surface and Volume Properties
Accessible surface: 498.777	Positive charged surface: 202.237	Negative charged surface: 296.54	Volume: 259.875
Hydrophobic surface: 299.312	Hydrophilic surface: 199.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.