MMsINC Database Search


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MMsINC code: MMs02058244

Type: Neutral
Formula: C₁₈H₂₃NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)C(C)(C)C)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C18H23NO4S/c1-13-7-9-14(10-8-13)24(21,22)16(15-6-5-11-23-15)12-19-17(20)18(2,3)4/h5-11,16H,12H2,1-4H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5105 kcal/mol

Physical Properties
Molecular Weight: 349.451 g/mol	logS: -4.3042	SlogP: 3.36082	Reactive groups: 0

Topological Properties
Globularity: 0.074187	Sterimol/B1: 2.58984	Sterimol/B2: 3.56179	Sterimol/B3: 4.22421
Sterimol/B4: 7.8416	Sterimol/L: 16.5492

Surface and Volume Properties
Accessible surface: 593.579	Positive charged surface: 347.788	Negative charged surface: 245.791	Volume: 332.25
Hydrophobic surface: 474.828	Hydrophilic surface: 118.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.