MMsINC Database Search


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MMsINC code: MMs02060786

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cc(nc1-c1ccc(cc1)C)CCNS(=O)(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C20H20N2O4S2/c1-14-2-4-15(5-3-14)20-22-16(13-27-20)8-9-21-28(23,24)17-6-7-18-19(12-17)26-11-10-25-18/h2-7,12-13,21H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7228 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.48396	SlogP: 3.41069	Reactive groups: 0

Topological Properties
Globularity: 0.0636434	Sterimol/B1: 3.19528	Sterimol/B2: 4.03107	Sterimol/B3: 4.08343
Sterimol/B4: 9.56699	Sterimol/L: 15.0868

Surface and Volume Properties
Accessible surface: 673.12	Positive charged surface: 392.173	Negative charged surface: 280.947	Volume: 367.5
Hydrophobic surface: 556.49	Hydrophilic surface: 116.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.