MMsINC Database Search


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MMsINC code: MMs01447570

Type: Neutral
Formula: C₁₅H₂₁NO₃S

SMILES:

S(CCC(NC(=O)c1ccc(cc1)CC)C(OC)=O)C

InChI:

InChI=1/C15H21NO3S/c1-4-11-5-7-12(8-6-11)14(17)16-13(9-10-20-3)15(18)19-2/h5-8,13H,4,9-10H2,1-3H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4549 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -4.12197	SlogP: 2.27347	Reactive groups: 0

Topological Properties
Globularity: 0.0652426	Sterimol/B1: 3.46371	Sterimol/B2: 3.70162	Sterimol/B3: 6.16618
Sterimol/B4: 6.72832	Sterimol/L: 15.7525

Surface and Volume Properties
Accessible surface: 581.218	Positive charged surface: 374.762	Negative charged surface: 206.457	Volume: 293.75
Hydrophobic surface: 456.416	Hydrophilic surface: 124.802

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.