MMsINC Database Search


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MMsINC code: MMs00641691

Type: Neutral
Formula: C₂₂H₁₆N₂O₂S

SMILES:

s1c(c(nc1NC(=O)c1ccccc1O)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16N2O2S/c25-18-14-8-7-13-17(18)21(26)24-22-23-19(15-9-3-1-4-10-15)20(27-22)16-11-5-2-6-12-16/h1-14,25H,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.129 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -7.25465	SlogP: 5.435	Reactive groups: 0

Topological Properties
Globularity: 0.0274238	Sterimol/B1: 2.42351	Sterimol/B2: 2.79052	Sterimol/B3: 3.64594
Sterimol/B4: 8.69331	Sterimol/L: 18.1056

Surface and Volume Properties
Accessible surface: 620.439	Positive charged surface: 340.274	Negative charged surface: 280.165	Volume: 350.25
Hydrophobic surface: 528.878	Hydrophilic surface: 91.561

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.