MMsINC Database Search


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MMsINC code: MMs01121528

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)C)c1ccccc1C

InChI:

InChI=1/C16H17NOS/c1-11-5-3-4-6-13(11)16-14-8-10-19-15(14)7-9-17(16)12(2)18/h3-6,8,10,16H,7,9H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9527 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -3.66474	SlogP: 3.64599	Reactive groups: 0

Topological Properties
Globularity: 0.32915	Sterimol/B1: 1.969	Sterimol/B2: 4.95714	Sterimol/B3: 6.61948
Sterimol/B4: 6.81793	Sterimol/L: 11.5112

Surface and Volume Properties
Accessible surface: 469.245	Positive charged surface: 280.778	Negative charged surface: 188.467	Volume: 264.125
Hydrophobic surface: 456.086	Hydrophilic surface: 13.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.