MMsINC Database Search


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MMsINC code: MMs02058172

Type: Neutral
Formula: C₁₈H₂₃NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)CC(C)(C)C)c1occc1)c1ccccc1

InChI:

InChI=1/C18H23NO4S/c1-18(2,3)12-17(20)19-13-16(15-10-7-11-23-15)24(21,22)14-8-5-4-6-9-14/h4-11,16H,12-13H2,1-3H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1991 kcal/mol

Physical Properties
Molecular Weight: 349.451 g/mol	logS: -4.9724	SlogP: 3.4425	Reactive groups: 0

Topological Properties
Globularity: 0.065362	Sterimol/B1: 2.55795	Sterimol/B2: 5.15077	Sterimol/B3: 5.16142
Sterimol/B4: 5.48879	Sterimol/L: 16.6483

Surface and Volume Properties
Accessible surface: 593.318	Positive charged surface: 350.219	Negative charged surface: 243.099	Volume: 331.125
Hydrophobic surface: 468.914	Hydrophilic surface: 124.404

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.