MMsINC Database Search


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MMsINC code: MMs01057111

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S1CCOC(C)=C1C(=O)Nc1ccc(cc1)CC(=O)NCCC

InChI:

InChI=1/C17H22N2O3S/c1-3-8-18-15(20)11-13-4-6-14(7-5-13)19-17(21)16-12(2)22-9-10-23-16/h4-7H,3,8-11H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5946 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.12941	SlogP: 2.68867	Reactive groups: 0

Topological Properties
Globularity: 0.0343834	Sterimol/B1: 2.54609	Sterimol/B2: 3.42984	Sterimol/B3: 5.02521
Sterimol/B4: 5.16856	Sterimol/L: 21.112

Surface and Volume Properties
Accessible surface: 619.059	Positive charged surface: 433.545	Negative charged surface: 185.514	Volume: 319.125
Hydrophobic surface: 483.033	Hydrophilic surface: 136.026

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.