MMsINC Database Search


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MMsINC code: MMs02632710

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1cccc1CCNC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C17H16N2O2S/c1-12-15(16(19-21-12)13-6-3-2-4-7-13)17(20)18-10-9-14-8-5-11-22-14/h2-8,11H,9-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9451 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.52197	SlogP: 3.68399	Reactive groups: 0

Topological Properties
Globularity: 0.0379487	Sterimol/B1: 2.27129	Sterimol/B2: 3.12007	Sterimol/B3: 3.51124
Sterimol/B4: 10.2426	Sterimol/L: 15.6507

Surface and Volume Properties
Accessible surface: 566.625	Positive charged surface: 279.908	Negative charged surface: 286.717	Volume: 296
Hydrophobic surface: 501.97	Hydrophilic surface: 64.655

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.