MMsINC Database Search


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MMsINC code: MMs03694564

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S1CCOC(C)=C1C(=O)Nc1cc(ccc1C)C(OCCC)=O

InChI:

InChI=1/C17H21NO4S/c1-4-7-22-17(20)13-6-5-11(2)14(10-13)18-16(19)15-12(3)21-8-9-23-15/h5-6,10H,4,7-9H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0811 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -4.46401	SlogP: 3.49522	Reactive groups: 0

Topological Properties
Globularity: 0.0156142	Sterimol/B1: 2.83063	Sterimol/B2: 3.0453	Sterimol/B3: 3.59827
Sterimol/B4: 7.79286	Sterimol/L: 18.782

Surface and Volume Properties
Accessible surface: 612.471	Positive charged surface: 407.105	Negative charged surface: 205.365	Volume: 317.375
Hydrophobic surface: 486.431	Hydrophilic surface: 126.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.