MMsINC Database Search


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MMsINC code: MMs00196089

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N)c1cc(OC)c(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O5S/c1-12-4-7-14(8-5-12)25(21,22)19(11-17(18)20)13-6-9-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.423 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.97554	SlogP: 1.69282	Reactive groups: 0

Topological Properties
Globularity: 0.0838683	Sterimol/B1: 2.31956	Sterimol/B2: 5.44327	Sterimol/B3: 5.5674
Sterimol/B4: 7.53214	Sterimol/L: 15.5625

Surface and Volume Properties
Accessible surface: 589.49	Positive charged surface: 385.888	Negative charged surface: 203.602	Volume: 325.5
Hydrophobic surface: 431.212	Hydrophilic surface: 158.278

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.