MMsINC Database Search


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MMsINC code: MMs02143052

Type: Neutral
Formula: C₁₇H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccc(cc1)C#N

InChI:

InChI=1/C17H12N2O2S/c18-12-13-8-10-15(11-9-13)22(20,21)19-17-7-3-5-14-4-1-2-6-16(14)17/h1-11,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6145 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -5.27553	SlogP: 3.51228	Reactive groups: 0

Topological Properties
Globularity: 0.333268	Sterimol/B1: 2.88358	Sterimol/B2: 4.50977	Sterimol/B3: 5.97117
Sterimol/B4: 6.68301	Sterimol/L: 12.8662

Surface and Volume Properties
Accessible surface: 507.818	Positive charged surface: 235.95	Negative charged surface: 263.197	Volume: 276.125
Hydrophobic surface: 353.583	Hydrophilic surface: 154.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.