MMsINC Database Search


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MMsINC code: MMs01628316

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

s1cccc1CNC(=O)COc1cc(C)c(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5275 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.16068	SlogP: 4.14152	Reactive groups: 0

Topological Properties
Globularity: 0.0344749	Sterimol/B1: 2.45272	Sterimol/B2: 3.51982	Sterimol/B3: 3.96975
Sterimol/B4: 6.15315	Sterimol/L: 18.0447

Surface and Volume Properties
Accessible surface: 591.433	Positive charged surface: 348.02	Negative charged surface: 243.412	Volume: 304.25
Hydrophobic surface: 484.747	Hydrophilic surface: 106.686

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.