MMsINC Database Search


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MMsINC code: MMs01718241

Type: Neutral
Formula: C₁₉H₁₆N₂OS₂

SMILES:

s1cccc1C(CNC(=O)c1sccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N2OS2/c22-19(18-8-4-10-24-18)21-12-15(17-7-3-9-23-17)14-11-20-16-6-2-1-5-13(14)16/h1-11,15,20H,12H2,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2786 kcal/mol

Physical Properties
Molecular Weight: 352.482 g/mol	logS: -4.90608	SlogP: 4.8528	Reactive groups: 0

Topological Properties
Globularity: 0.130025	Sterimol/B1: 2.13835	Sterimol/B2: 2.46782	Sterimol/B3: 5.78742
Sterimol/B4: 8.13848	Sterimol/L: 16.8827

Surface and Volume Properties
Accessible surface: 599.248	Positive charged surface: 282.372	Negative charged surface: 312.16	Volume: 328.125
Hydrophobic surface: 517.943	Hydrophilic surface: 81.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.