MMsINC Database Search


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MMsINC code: MMs02808425

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S1CCC(NC(=O)\C=C\c2cc(OC)c(OC(C)C)cc2)C1=O

InChI:

InChI=1/C17H21NO4S/c1-11(2)22-14-6-4-12(10-15(14)21-3)5-7-16(19)18-13-8-9-23-17(13)20/h4-7,10-11,13H,8-9H2,1-3H3,(H,18,19)/b7-5+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3585 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -4.52181	SlogP: 2.6439	Reactive groups: 0

Topological Properties
Globularity: 0.0290445	Sterimol/B1: 2.17128	Sterimol/B2: 2.53372	Sterimol/B3: 4.93615
Sterimol/B4: 8.29006	Sterimol/L: 18.3742

Surface and Volume Properties
Accessible surface: 615.178	Positive charged surface: 393.98	Negative charged surface: 221.198	Volume: 317.5
Hydrophobic surface: 427.809	Hydrophilic surface: 187.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.