MMsINC Database Search


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MMsINC code: MMs00920293

Type: Neutral
Formula: C₁₅H₁₂N₂O₃S

SMILES:

s1cccc1CNC(=O)c1noc(c1)-c1ccccc1O

InChI:

InChI=1/C15H12N2O3S/c18-13-6-2-1-5-11(13)14-8-12(17-20-14)15(19)16-9-10-4-3-7-21-10/h1-8,18H,9H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1994 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -3.93808	SlogP: 3.3051	Reactive groups: 0

Topological Properties
Globularity: 0.031691	Sterimol/B1: 2.75922	Sterimol/B2: 3.18162	Sterimol/B3: 3.69057
Sterimol/B4: 5.21632	Sterimol/L: 17.9688

Surface and Volume Properties
Accessible surface: 542.73	Positive charged surface: 271.522	Negative charged surface: 271.208	Volume: 268.25
Hydrophobic surface: 411.475	Hydrophilic surface: 131.255

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.