MMsINC Database Search


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MMsINC code: MMs02232791

Type: Neutral
Formula: C₁₆H₂₃NO₃S

SMILES:

S(Cc1ccccc1)C(CCC(NC(=O)C)C(O)=O)(C)C

InChI:

InChI=1/C16H23NO3S/c1-12(18)17-14(15(19)20)9-10-16(2,3)21-11-13-7-5-4-6-8-13/h4-8,14H,9-11H2,1-3H3,(H,17,18)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8258 kcal/mol

Physical Properties
Molecular Weight: 309.43 g/mol	logS: -3.58405	SlogP: 3.3343	Reactive groups: 0

Topological Properties
Globularity: 0.0743296	Sterimol/B1: 3.42503	Sterimol/B2: 3.97453	Sterimol/B3: 4.16047
Sterimol/B4: 6.38693	Sterimol/L: 17.2945

Surface and Volume Properties
Accessible surface: 582.126	Positive charged surface: 344.741	Negative charged surface: 237.386	Volume: 306.25
Hydrophobic surface: 399.76	Hydrophilic surface: 182.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02232792
NCID-ZINC01573314