MMsINC Database Search


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MMsINC code: MMs01287568

Type: Neutral
Formula: C₁₆H₁₂N₂O₂S

SMILES:

SC1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H12N2O2S/c1-10(19)11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)17-16(18)21/h2-9H,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8433 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -5.26601	SlogP: 3.4669	Reactive groups: 0

Topological Properties
Globularity: 0.0656155	Sterimol/B1: 2.65763	Sterimol/B2: 3.75742	Sterimol/B3: 4.75288
Sterimol/B4: 5.69666	Sterimol/L: 16.3009

Surface and Volume Properties
Accessible surface: 503.447	Positive charged surface: 261.443	Negative charged surface: 242.004	Volume: 267.5
Hydrophobic surface: 376.164	Hydrophilic surface: 127.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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.