MMsINC Database Search


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MMsINC code: MMs02937094

Type: Neutral
Formula: C₂₀H₂₀N₂O₇S

SMILES:

S=C(Nc1cc(cc(c1)C(OC)=O)C(OC)=O)NC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C20H20N2O7S/c1-26-14-6-5-7-15(27-2)16(14)17(23)22-20(30)21-13-9-11(18(24)28-3)8-12(10-13)19(25)29-4/h5-10H,1-4H3,(H2,21,22,23,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.634 kcal/mol

Physical Properties
Molecular Weight: 432.453 g/mol	logS: -5.68258	SlogP: 2.4038	Reactive groups: 0

Topological Properties
Globularity: 0.0531113	Sterimol/B1: 2.39838	Sterimol/B2: 3.06208	Sterimol/B3: 5.44132
Sterimol/B4: 8.58867	Sterimol/L: 19.1788

Surface and Volume Properties
Accessible surface: 726.98	Positive charged surface: 522.123	Negative charged surface: 204.856	Volume: 382.5
Hydrophobic surface: 532.435	Hydrophilic surface: 194.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.