MMsINC Database Search


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MMsINC code: MMs01610255

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

S(CC(=O)NC1CCCc2c1cccc2)CC(OCC)=O

InChI:

InChI=1/C16H21NO3S/c1-2-20-16(19)11-21-10-15(18)17-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14H,2,5,7,9-11H2,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1385 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -4.15913	SlogP: 2.57197	Reactive groups: 1

Topological Properties
Globularity: 0.0242289	Sterimol/B1: 2.54673	Sterimol/B2: 3.46284	Sterimol/B3: 4.65811
Sterimol/B4: 5.35786	Sterimol/L: 19.0159

Surface and Volume Properties
Accessible surface: 579.337	Positive charged surface: 391.711	Negative charged surface: 187.625	Volume: 299
Hydrophobic surface: 450.802	Hydrophilic surface: 128.535

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

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.