MMsINC Database Search


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MMsINC code: MMs02058292

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

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

InChI:

InChI=1/C17H21NO4S/c1-12(2)17(19)18-11-16(15-5-4-10-22-15)23(20,21)14-8-6-13(3)7-9-14/h4-10,12,16H,11H2,1-3H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5857 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -4.10243	SlogP: 2.97072	Reactive groups: 0

Topological Properties
Globularity: 0.0627121	Sterimol/B1: 2.59758	Sterimol/B2: 3.48408	Sterimol/B3: 4.1075
Sterimol/B4: 7.60691	Sterimol/L: 16.5567

Surface and Volume Properties
Accessible surface: 575.413	Positive charged surface: 341.036	Negative charged surface: 234.376	Volume: 313.75
Hydrophobic surface: 459.297	Hydrophilic surface: 116.116

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.