MMsINC Database Search


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MMsINC code: MMs00117831

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1cccc1C(NC(=O)CC)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C17H16N2O2S/c1-2-14(20)19-16(13-6-4-10-22-13)12-8-7-11-5-3-9-18-15(11)17(12)21/h3-10,16,21H,2H2,1H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8869 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.5413	SlogP: 3.713	Reactive groups: 0

Topological Properties
Globularity: 0.126459	Sterimol/B1: 2.50309	Sterimol/B2: 3.06746	Sterimol/B3: 4.83736
Sterimol/B4: 8.24343	Sterimol/L: 15.4041

Surface and Volume Properties
Accessible surface: 546.613	Positive charged surface: 315.775	Negative charged surface: 225.268	Volume: 294.125
Hydrophobic surface: 444.23	Hydrophilic surface: 102.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.