MMsINC Database Search


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MMsINC code: MMs00176106

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)CC1(O)c2c(NC1=O)cccc2)CC

InChI:

InChI=1/C18H18N2O5S/c1-2-26(24,25)20-13-7-5-6-12(10-13)16(21)11-18(23)14-8-3-4-9-15(14)19-17(18)22/h3-10,20,23H,2,11H2,1H3,(H,19,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7851 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.65319	SlogP: 2.1724	Reactive groups: 0

Topological Properties
Globularity: 0.0690055	Sterimol/B1: 2.49314	Sterimol/B2: 3.4695	Sterimol/B3: 5.46482
Sterimol/B4: 5.48895	Sterimol/L: 18.3015

Surface and Volume Properties
Accessible surface: 594.787	Positive charged surface: 332.165	Negative charged surface: 262.621	Volume: 325.25
Hydrophobic surface: 379.848	Hydrophilic surface: 214.939

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.