MMsINC Database Search


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MMsINC code: MMs02409339

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

SC(C(NC(=O)Cc1ccccc1)C(OC)=O)(C)C

InChI:

InChI=1/C14H19NO3S/c1-14(2,19)12(13(17)18-3)15-11(16)9-10-7-5-4-6-8-10/h4-8,12,19H,9H2,1-3H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5491 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -3.64353	SlogP: 1.59527	Reactive groups: 1

Topological Properties
Globularity: 0.0840419	Sterimol/B1: 2.42237	Sterimol/B2: 2.72325	Sterimol/B3: 4.88616
Sterimol/B4: 5.89576	Sterimol/L: 15.5002

Surface and Volume Properties
Accessible surface: 507.098	Positive charged surface: 320.004	Negative charged surface: 187.094	Volume: 269.375
Hydrophobic surface: 381.959	Hydrophilic surface: 125.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.