MMsINC Database Search


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MMsINC code: MMs01526165

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(Oc1ccc(cc1OC)C#N)=O

InChI:

InChI=1/C17H16N2O5S/c1-19(2)25(21,22)14-6-4-5-13(10-14)17(20)24-15-8-7-12(11-18)9-16(15)23-3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9209 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -3.81381	SlogP: 2.03638	Reactive groups: 0

Topological Properties
Globularity: 0.0855778	Sterimol/B1: 2.43957	Sterimol/B2: 3.2825	Sterimol/B3: 4.98492
Sterimol/B4: 6.63051	Sterimol/L: 18.2503

Surface and Volume Properties
Accessible surface: 611.842	Positive charged surface: 382.85	Negative charged surface: 228.992	Volume: 319.375
Hydrophobic surface: 441.501	Hydrophilic surface: 170.341

Pharmacophoric Properties
Hydrogen bond donors: 0	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.