MMsINC Database Search


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MMsINC code: MMs01009687

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

s1cccc1CNC(=O)CN1c2c(cccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H16N2O2S/c23-19(21-12-14-6-5-11-25-14)13-22-17-9-3-1-7-15(17)20(24)16-8-2-4-10-18(16)22/h1-11H,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2811 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -5.3106	SlogP: 4.0134	Reactive groups: 0

Topological Properties
Globularity: 0.0310552	Sterimol/B1: 2.43739	Sterimol/B2: 2.92446	Sterimol/B3: 3.31668
Sterimol/B4: 9.70265	Sterimol/L: 16.4729

Surface and Volume Properties
Accessible surface: 585.016	Positive charged surface: 308.37	Negative charged surface: 276.645	Volume: 322.875
Hydrophobic surface: 501.838	Hydrophilic surface: 83.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.