MMsINC Database Search


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MMsINC code: MMs01658402

Type: Neutral
Formula: C₂₁H₁₇NO₅S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C21H17NO5S/c1-26-17-9-7-14(8-10-17)18(23)13-27-21(25)15-4-2-5-16(12-15)22-20(24)19-6-3-11-28-19/h2-12H,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.759 kcal/mol

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -5.6929	SlogP: 4.0487	Reactive groups: 0

Topological Properties
Globularity: 0.00605043	Sterimol/B1: 2.80266	Sterimol/B2: 2.85919	Sterimol/B3: 2.91238
Sterimol/B4: 8.45024	Sterimol/L: 22.3588

Surface and Volume Properties
Accessible surface: 673.955	Positive charged surface: 366.04	Negative charged surface: 307.915	Volume: 358.75
Hydrophobic surface: 548.793	Hydrophilic surface: 125.162

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.