MMsINC Database Search


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MMsINC code: MMs01655226

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(Cc1ccccc1)CCNC(=O)COC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H21NO4S/c1-23-17-9-5-8-16(12-17)19(22)24-13-18(21)20-10-11-25-14-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.45 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.74934	SlogP: 3.168	Reactive groups: 0

Topological Properties
Globularity: 0.015725	Sterimol/B1: 3.61589	Sterimol/B2: 3.61987	Sterimol/B3: 3.97561
Sterimol/B4: 4.43577	Sterimol/L: 24.6587

Surface and Volume Properties
Accessible surface: 684.817	Positive charged surface: 444.168	Negative charged surface: 240.649	Volume: 343.875
Hydrophobic surface: 548.735	Hydrophilic surface: 136.082

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.