MMsINC Database Search


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MMsINC code: MMs00527201

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S

SMILES:

s1cccc1C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)CO

InChI:

InChI=1/C14H14N2O5S/c17-8-11(15-14(19)12-2-1-7-22-12)13(18)9-3-5-10(6-4-9)16(20)21/h1-7,11,13,17-18H,8H2,(H,15,19)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1619 kcal/mol

Physical Properties
Molecular Weight: 322.341 g/mol	logS: -3.49073	SlogP: 1.5761	Reactive groups: 0

Topological Properties
Globularity: 0.154839	Sterimol/B1: 3.15584	Sterimol/B2: 3.64088	Sterimol/B3: 4.01406
Sterimol/B4: 7.90505	Sterimol/L: 13.262

Surface and Volume Properties
Accessible surface: 526.93	Positive charged surface: 242.452	Negative charged surface: 284.478	Volume: 277.5
Hydrophobic surface: 334.334	Hydrophilic surface: 192.596

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.