MMsINC Database Search


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MMsINC code: MMs03179705

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C17H20N2O4S/c1-3-23-17(20)18-15-9-11-16(12-10-15)24(21,22)19-13(2)14-7-5-4-6-8-14/h4-13,19H,3H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9361 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.92409	SlogP: 3.39	Reactive groups: 0

Topological Properties
Globularity: 0.0952062	Sterimol/B1: 3.89626	Sterimol/B2: 4.32372	Sterimol/B3: 4.84569
Sterimol/B4: 6.57354	Sterimol/L: 17.2809

Surface and Volume Properties
Accessible surface: 609.003	Positive charged surface: 357.773	Negative charged surface: 251.229	Volume: 321.125
Hydrophobic surface: 436.236	Hydrophilic surface: 172.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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.