MMsINC Database Search


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MMsINC code: MMs00841821

Type: Neutral
Formula: C₁₂H₁₀N₂O₂S

SMILES:

S(Cc1cccnc1)c1ncccc1C(O)=O

InChI:

InChI=1/C12H10N2O2S/c15-12(16)10-4-2-6-14-11(10)17-8-9-3-1-5-13-7-9/h1-7H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5754 kcal/mol

Physical Properties
Molecular Weight: 246.29 g/mol	logS: -1.93856	SlogP: 2.7335	Reactive groups: 0

Topological Properties
Globularity: 0.0628086	Sterimol/B1: 2.54493	Sterimol/B2: 4.69077	Sterimol/B3: 4.76802
Sterimol/B4: 4.99117	Sterimol/L: 14.0305

Surface and Volume Properties
Accessible surface: 449.949	Positive charged surface: 305.057	Negative charged surface: 144.893	Volume: 221.625
Hydrophobic surface: 313.881	Hydrophilic surface: 136.068

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00841822
CHEMDIV-ZINC00215843