MMsINC Database Search


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MMsINC code: MMs01304026

Type: Neutral
Formula: C₂₁H₂₀N₂O₆S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C21H20N2O6S2/c1-4-29-13-6-8-15-17(10-13)31-21(23-15)30-11-18(24)22-16-9-12(19(25)27-2)5-7-14(16)20(26)28-3/h5-10H,4,11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.476 kcal/mol

Physical Properties
Molecular Weight: 460.531 g/mol	logS: -6.83061	SlogP: 3.999	Reactive groups: 0

Topological Properties
Globularity: 0.00967814	Sterimol/B1: 2.58559	Sterimol/B2: 3.81613	Sterimol/B3: 5.64725
Sterimol/B4: 7.60919	Sterimol/L: 23.4391

Surface and Volume Properties
Accessible surface: 764.728	Positive charged surface: 496.041	Negative charged surface: 268.687	Volume: 402.5
Hydrophobic surface: 572.035	Hydrophilic surface: 192.693

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.