MMsINC Database Search


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MMsINC code: MMs01367390

Type: Neutral
Formula: C₁₅H₁₄N₂O₅S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NCC(OC)=O

InChI:

InChI=1/C15H14N2O5S/c1-22-14(19)8-16-13(18)9-17-11-6-2-4-10-5-3-7-12(15(10)11)23(17,20)21/h2-7H,8-9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8809 kcal/mol

Physical Properties
Molecular Weight: 334.352 g/mol	logS: -3.93542	SlogP: 0.6377	Reactive groups: 1

Topological Properties
Globularity: 0.0472467	Sterimol/B1: 2.40454	Sterimol/B2: 4.03539	Sterimol/B3: 4.82606
Sterimol/B4: 4.94991	Sterimol/L: 17.5498

Surface and Volume Properties
Accessible surface: 546.367	Positive charged surface: 317.892	Negative charged surface: 217.934	Volume: 282.125
Hydrophobic surface: 385.23	Hydrophilic surface: 161.137

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.