MMsINC Database Search


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MMsINC code: MMs01505460

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S₂

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(CCNC(=O)c2ccc(S(=O)(=O)C)cc2)C1=O

InChI:

InChI=1/C20H18N2O5S2/c1-29(26,27)16-9-7-15(8-10-16)18(23)21-11-12-22-19(24)17(28-20(22)25)13-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,21,23)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5872 kcal/mol

Physical Properties
Molecular Weight: 430.505 g/mol	logS: -5.06583	SlogP: 2.5564	Reactive groups: 0

Topological Properties
Globularity: 0.0236759	Sterimol/B1: 3.07981	Sterimol/B2: 3.4013	Sterimol/B3: 4.19573
Sterimol/B4: 4.89833	Sterimol/L: 23.2483

Surface and Volume Properties
Accessible surface: 687.655	Positive charged surface: 336.34	Negative charged surface: 351.315	Volume: 374.125
Hydrophobic surface: 471.53	Hydrophilic surface: 216.125

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.