MMsINC Database Search


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MMsINC code: MMs01057112

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C19H26N2O3S/c1-13(2)8-9-20-17(22)12-15-4-6-16(7-5-15)21-19(23)18-14(3)24-10-11-25-18/h4-7,13H,8-12H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3761 kcal/mol

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -5.15985	SlogP: 3.32477	Reactive groups: 0

Topological Properties
Globularity: 0.0372264	Sterimol/B1: 2.16964	Sterimol/B2: 2.74066	Sterimol/B3: 5.27211
Sterimol/B4: 6.28816	Sterimol/L: 22.2197

Surface and Volume Properties
Accessible surface: 669.4	Positive charged surface: 470.67	Negative charged surface: 198.729	Volume: 354
Hydrophobic surface: 517.402	Hydrophilic surface: 151.998

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.