MMsINC Database Search


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MMsINC code: MMs00841862

Type: Neutral
Formula: C₁₂H₁₀N₂O₃S

SMILES:

s1cccc1C(=O)C(O)NC(=O)c1ccncc1

InChI:

InChI=1/C12H10N2O3S/c15-10(9-2-1-7-18-9)12(17)14-11(16)8-3-5-13-6-4-8/h1-7,12,17H,(H,14,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.096 kcal/mol

Physical Properties
Molecular Weight: 262.289 g/mol	logS: -1.85698	SlogP: 1.0742	Reactive groups: 0

Topological Properties
Globularity: 0.0333523	Sterimol/B1: 2.68718	Sterimol/B2: 3.41255	Sterimol/B3: 3.52804
Sterimol/B4: 4.35388	Sterimol/L: 15.5694

Surface and Volume Properties
Accessible surface: 463.006	Positive charged surface: 252.283	Negative charged surface: 210.723	Volume: 227.875
Hydrophobic surface: 337.113	Hydrophilic surface: 125.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.