MMsINC Database Search


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MMsINC code: MMs01391692

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S₂

SMILES:

s1cccc1CNC(=O)COC(=O)c1ccccc1NS(=O)(=O)C

InChI:

InChI=1/C15H16N2O5S2/c1-24(20,21)17-13-7-3-2-6-12(13)15(19)22-10-14(18)16-9-11-5-4-8-23-11/h2-8,17H,9-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6503 kcal/mol

Physical Properties
Molecular Weight: 368.434 g/mol	logS: -3.35173	SlogP: 1.8592	Reactive groups: 0

Topological Properties
Globularity: 0.0357506	Sterimol/B1: 2.08814	Sterimol/B2: 3.06369	Sterimol/B3: 5.0203
Sterimol/B4: 7.51314	Sterimol/L: 18.3994

Surface and Volume Properties
Accessible surface: 608.401	Positive charged surface: 316.028	Negative charged surface: 292.373	Volume: 312.75
Hydrophobic surface: 442.923	Hydrophilic surface: 165.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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.