MMsINC Database Search


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MMsINC code: MMs02877389

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S\1\C(=C/c2oc(cc2)C)\C(=O)N(C)/C/1=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H14N2O4S/c1-10-3-8-13(23-10)9-14-15(20)19(2)17(24-14)18-12-6-4-11(5-7-12)16(21)22/h3-9H,1-2H3,(H,21,22)/p-1/b14-9-,18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0837 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -5.19811	SlogP: 2.18532	Reactive groups: 0

Topological Properties
Globularity: 0.0687761	Sterimol/B1: 2.27565	Sterimol/B2: 3.63692	Sterimol/B3: 3.63954
Sterimol/B4: 10.2998	Sterimol/L: 14.5062

Surface and Volume Properties
Accessible surface: 589.289	Positive charged surface: 321.668	Negative charged surface: 267.621	Volume: 302.875
Hydrophobic surface: 430.49	Hydrophilic surface: 158.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02877388
PUBCHEM-ZINC02155407