MMsINC Database Search


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MMsINC code: MMs01521791

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C18H19NO5S/c1-4-17(20)13-5-9-15(10-6-13)24-18(21)14-7-11-16(12-8-14)25(22,23)19(2)3/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6402 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -3.92654	SlogP: 2.7488	Reactive groups: 0

Topological Properties
Globularity: 0.0367094	Sterimol/B1: 3.12863	Sterimol/B2: 3.59326	Sterimol/B3: 4.23079
Sterimol/B4: 4.39459	Sterimol/L: 19.8896

Surface and Volume Properties
Accessible surface: 626.141	Positive charged surface: 382.143	Negative charged surface: 243.998	Volume: 329.75
Hydrophobic surface: 483.144	Hydrophilic surface: 142.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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.