MMsINC Database Search


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MMsINC code: MMs01464699

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(NCC(OCCOc1ccc(cc1)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO5S/c1-14-3-7-16(8-4-14)23-11-12-24-18(20)13-19-25(21,22)17-9-5-15(2)6-10-17/h3-10,19H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7416 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -4.42359	SlogP: 2.20394	Reactive groups: 1

Topological Properties
Globularity: 0.0559049	Sterimol/B1: 3.30044	Sterimol/B2: 3.77434	Sterimol/B3: 4.24965
Sterimol/B4: 7.1481	Sterimol/L: 19.3617

Surface and Volume Properties
Accessible surface: 665.096	Positive charged surface: 386.785	Negative charged surface: 278.311	Volume: 335.125
Hydrophobic surface: 532.564	Hydrophilic surface: 132.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.