MMsINC Database Search


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MMsINC code: MMs02864711

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(CCC(NC(OCc1ccccc1)=O)C(OCC)=O)C

InChI:

InChI=1/C15H21NO4S/c1-3-19-14(17)13(9-10-21-2)16-15(18)20-11-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9621 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -3.53686	SlogP: 2.864	Reactive groups: 0

Topological Properties
Globularity: 0.0464151	Sterimol/B1: 2.79488	Sterimol/B2: 3.39644	Sterimol/B3: 3.46838
Sterimol/B4: 9.2114	Sterimol/L: 17.6555

Surface and Volume Properties
Accessible surface: 611.117	Positive charged surface: 380.378	Negative charged surface: 230.739	Volume: 300.375
Hydrophobic surface: 462.787	Hydrophilic surface: 148.33

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.