MMsINC Database Search


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MMsINC code: MMs03179674

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C17H20N2O4S/c1-2-23-17(20)19-15-8-10-16(11-9-15)24(21,22)18-13-12-14-6-4-3-5-7-14/h3-11,18H,2,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.079 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.65835	SlogP: 2.77597	Reactive groups: 0

Topological Properties
Globularity: 0.0608035	Sterimol/B1: 3.58402	Sterimol/B2: 3.78953	Sterimol/B3: 4.14695
Sterimol/B4: 8.41755	Sterimol/L: 17.3301

Surface and Volume Properties
Accessible surface: 626.048	Positive charged surface: 370.917	Negative charged surface: 255.13	Volume: 322.25
Hydrophobic surface: 458.061	Hydrophilic surface: 167.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.