MMsINC Database Search


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MMsINC code: MMs01491814

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)NC(=O)c1n(ccc1)C)=O

InChI:

InChI=1/C17H18N2O5S/c1-19-8-4-5-13(19)16(21)18-15(20)10-24-17(22)12-7-6-11(25-3)9-14(12)23-2/h4-9H,10H2,1-3H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8273 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.65632	SlogP: 2.2282	Reactive groups: 0

Topological Properties
Globularity: 0.00599198	Sterimol/B1: 2.26507	Sterimol/B2: 2.69225	Sterimol/B3: 3.21453
Sterimol/B4: 8.05332	Sterimol/L: 19.4857

Surface and Volume Properties
Accessible surface: 636.57	Positive charged surface: 401.419	Negative charged surface: 235.152	Volume: 327.625
Hydrophobic surface: 457.641	Hydrophilic surface: 178.929

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.