MMsINC Database Search


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MMsINC code: MMs02636592

Type: Neutral
Formula: C₁₇H₁₂N₂O₂S

SMILES:

s1cc(nc1-c1c2c([nH]c1)cccc2)-c1ccc(O)cc1O

InChI:

InChI=1/C17H12N2O2S/c20-10-5-6-12(16(21)7-10)15-9-22-17(19-15)13-8-18-14-4-2-1-3-11(13)14/h1-9,18,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2388 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -4.90135	SlogP: 4.3696	Reactive groups: 0

Topological Properties
Globularity: 0.00244225	Sterimol/B1: 2.13318	Sterimol/B2: 2.23682	Sterimol/B3: 2.93468
Sterimol/B4: 5.88064	Sterimol/L: 17.3018

Surface and Volume Properties
Accessible surface: 519.825	Positive charged surface: 264.314	Negative charged surface: 249.668	Volume: 278.5
Hydrophobic surface: 376.631	Hydrophilic surface: 143.194

Pharmacophoric Properties
Hydrogen bond donors: 3	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.