MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01255786

Type: Neutral
Formula: C₁₇H₂₅NOS

SMILES:

S(CC(=O)NC1CCCCC1C)c1ccc(cc1C)C

InChI:

InChI=1/C17H25NOS/c1-12-8-9-16(14(3)10-12)20-11-17(19)18-15-7-5-4-6-13(15)2/h8-10,13,15H,4-7,11H2,1-3H3,(H,18,19)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7782 kcal/mol

Physical Properties
Molecular Weight: 291.459 g/mol	logS: -4.88615	SlogP: 4.09044	Reactive groups: 0

Topological Properties
Globularity: 0.075916	Sterimol/B1: 2.45927	Sterimol/B2: 4.18698	Sterimol/B3: 4.70517
Sterimol/B4: 6.446	Sterimol/L: 16.4632

Surface and Volume Properties
Accessible surface: 564.231	Positive charged surface: 374.737	Negative charged surface: 189.495	Volume: 305.375
Hydrophobic surface: 492.123	Hydrophilic surface: 72.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.