MMsINC Database Search


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MMsINC code: MMs02559668

Type: Neutral
Formula: C₁₁H₈N₂O₃S

SMILES:

S1\C(=C\C(=O)Nc2ccccc2)\C(=O)NC1=O

InChI:

InChI=1/C11H8N2O3S/c14-9(12-7-4-2-1-3-5-7)6-8-10(15)13-11(16)17-8/h1-6H,(H,12,14)(H,13,15,16)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4458 kcal/mol

Physical Properties
Molecular Weight: 248.262 g/mol	logS: -3.31919	SlogP: 1.492	Reactive groups: 0

Topological Properties
Globularity: 0.0147415	Sterimol/B1: 2.41869	Sterimol/B2: 2.7123	Sterimol/B3: 3.17332
Sterimol/B4: 4.76443	Sterimol/L: 14.9719

Surface and Volume Properties
Accessible surface: 433.4	Positive charged surface: 211.497	Negative charged surface: 221.903	Volume: 209.25
Hydrophobic surface: 226.807	Hydrophilic surface: 206.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.