MMsINC Database Search


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MMsINC code: MMs01464802

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(NCC(OC(C(=O)c1ccc(cc1)C)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO5S/c1-13-4-8-16(9-5-13)19(22)15(3)25-18(21)12-20-26(23,24)17-10-6-14(2)7-11-17/h4-11,15,20H,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2072 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -5.00533	SlogP: 2.39634	Reactive groups: 1

Topological Properties
Globularity: 0.0555013	Sterimol/B1: 2.81369	Sterimol/B2: 3.53742	Sterimol/B3: 4.83999
Sterimol/B4: 6.22194	Sterimol/L: 19.821

Surface and Volume Properties
Accessible surface: 654.528	Positive charged surface: 351.716	Negative charged surface: 302.811	Volume: 344
Hydrophobic surface: 482.759	Hydrophilic surface: 171.769

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.