MMsINC Database Search


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MMsINC code: MMs00617758

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)C(C)C)ccc1O)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-10(2)16(21)18-11-7-8-14(20)12(9-11)17-19-13-5-3-4-6-15(13)22-17/h3-10,20H,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0067 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.00669	SlogP: 4.2634	Reactive groups: 0

Topological Properties
Globularity: 0.0136955	Sterimol/B1: 2.61206	Sterimol/B2: 3.13929	Sterimol/B3: 4.51903
Sterimol/B4: 6.25435	Sterimol/L: 17.0191

Surface and Volume Properties
Accessible surface: 559.594	Positive charged surface: 333.835	Negative charged surface: 225.759	Volume: 294.125
Hydrophobic surface: 429.368	Hydrophilic surface: 130.226

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.