MMsINC Database Search


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MMsINC code: MMs00572997

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

S(CC(=O)NC(C(OC)=O)CSCc1ccccc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C20H20N2O4S2/c1-25-19(24)16(12-27-11-14-7-3-2-4-8-14)21-18(23)13-28-20-22-15-9-5-6-10-17(15)26-20/h2-10,16H,11-13H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3902 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -6.97855	SlogP: 3.7775	Reactive groups: 0

Topological Properties
Globularity: 0.0505215	Sterimol/B1: 2.03799	Sterimol/B2: 3.15986	Sterimol/B3: 4.32502
Sterimol/B4: 13.3374	Sterimol/L: 18.4785

Surface and Volume Properties
Accessible surface: 726.835	Positive charged surface: 441.578	Negative charged surface: 285.257	Volume: 378.875
Hydrophobic surface: 548.359	Hydrophilic surface: 178.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.