MMsINC Database Search


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MMsINC code: MMs00755146

Type: Neutral
Formula: C₁₀H₈N₂O₄S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)NC1=O

InChI:

InChI=1/C10H8N2O4S/c13-7-8(17-10(16)12-7)11-6-4-2-1-3-5(6)9(14)15/h1-4,8,11H,(H,14,15)(H,12,13,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1354 kcal/mol

Physical Properties
Molecular Weight: 252.25 g/mol	logS: -2.78803	SlogP: 1.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0653869	Sterimol/B1: 3.39589	Sterimol/B2: 3.78612	Sterimol/B3: 3.95022
Sterimol/B4: 6.44791	Sterimol/L: 12.6144

Surface and Volume Properties
Accessible surface: 421.824	Positive charged surface: 200.188	Negative charged surface: 221.635	Volume: 202.375
Hydrophobic surface: 150.14	Hydrophilic surface: 271.684

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00755147
CHEMBRIDGE-ZINC03866486