MMsINC Database Search


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MMsINC code: MMs00061350

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1c2cc(ccc2nc1NC(=O)c1ccccc1OCC)C

InChI:

InChI=1/C17H16N2O2S/c1-3-21-14-7-5-4-6-12(14)16(20)19-17-18-13-9-8-11(2)10-15(13)22-17/h4-10H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3968 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.49323	SlogP: 4.25572	Reactive groups: 0

Topological Properties
Globularity: 0.00632664	Sterimol/B1: 2.1956	Sterimol/B2: 2.37985	Sterimol/B3: 2.50918
Sterimol/B4: 8.90529	Sterimol/L: 16.9216

Surface and Volume Properties
Accessible surface: 571.108	Positive charged surface: 335.24	Negative charged surface: 235.867	Volume: 295.625
Hydrophobic surface: 485.57	Hydrophilic surface: 85.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.