MMsINC Database Search


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MMsINC code: MMs01610857

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

s1cccc1CNC(=O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H21NO2S/c1-17(2,3)13-6-8-14(9-7-13)20-12-16(19)18-11-15-5-4-10-21-15/h4-10H,11-12H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5763 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.20198	SlogP: 4.0072	Reactive groups: 0

Topological Properties
Globularity: 0.0331154	Sterimol/B1: 2.35391	Sterimol/B2: 3.96252	Sterimol/B3: 4.45332
Sterimol/B4: 5.14364	Sterimol/L: 18.493

Surface and Volume Properties
Accessible surface: 588.027	Positive charged surface: 342.025	Negative charged surface: 246.002	Volume: 303.5
Hydrophobic surface: 471.003	Hydrophilic surface: 117.024

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.