MMsINC Database Search


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MMsINC code: MMs00126168

Type: Neutral
Formula: C₁₀H₈N₂O₃S

SMILES:

S1CC(=O)N=C1Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C10H8N2O3S/c13-8-5-16-10(12-8)11-7-3-1-2-6(4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5474 kcal/mol

Physical Properties
Molecular Weight: 236.251 g/mol	logS: -3.23513	SlogP: 1.4261	Reactive groups: 0

Topological Properties
Globularity: 0.0317302	Sterimol/B1: 2.4548	Sterimol/B2: 2.92969	Sterimol/B3: 3.11314
Sterimol/B4: 6.33468	Sterimol/L: 11.8767

Surface and Volume Properties
Accessible surface: 418.351	Positive charged surface: 224.748	Negative charged surface: 193.604	Volume: 196.5
Hydrophobic surface: 184.431	Hydrophilic surface: 233.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00126169
ASINEX-ZINC00375799