MMsINC Database Search


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MMsINC code: MMs02056493

Type: Neutral
Formula: C₁₆H₂₃NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2ccc(cc2C)C)CC)CC1

InChI:

InChI=1/C16H23NO4S/c1-4-17(14-7-8-22(19,20)11-14)16(18)10-21-15-6-5-12(2)9-13(15)3/h5-6,9,14H,4,7-8,10-11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1548 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -2.92522	SlogP: 1.71784	Reactive groups: 0

Topological Properties
Globularity: 0.0540124	Sterimol/B1: 2.52673	Sterimol/B2: 2.5436	Sterimol/B3: 4.58204
Sterimol/B4: 7.92926	Sterimol/L: 16.7463

Surface and Volume Properties
Accessible surface: 571.412	Positive charged surface: 346.781	Negative charged surface: 224.631	Volume: 307.875
Hydrophobic surface: 459.774	Hydrophilic surface: 111.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.