MMsINC Database Search


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MMsINC code: MMs01549520

Type: Neutral
Formula: C₁₈H₁₅NO₅S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C18H15NO5S/c1-23-13-5-2-11(3-6-13)15(20)9-24-18(22)12-4-7-16-14(8-12)19-17(21)10-25-16/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1653 kcal/mol

Physical Properties
Molecular Weight: 357.386 g/mol	logS: -5.28857	SlogP: 2.7791	Reactive groups: 0

Topological Properties
Globularity: 0.00654899	Sterimol/B1: 2.59327	Sterimol/B2: 2.6014	Sterimol/B3: 3.0204
Sterimol/B4: 5.69384	Sterimol/L: 20.9216

Surface and Volume Properties
Accessible surface: 603.179	Positive charged surface: 353.076	Negative charged surface: 250.103	Volume: 315.625
Hydrophobic surface: 407.605	Hydrophilic surface: 195.574

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.