MMsINC Database Search


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MMsINC code: MMs00932786

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCNC(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O3S/c1-13-3-7-15(8-4-13)17(20)18-11-12-19-23(21,22)16-9-5-14(2)6-10-16/h3-10,19H,11-12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1564 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.11117	SlogP: 2.01174	Reactive groups: 0

Topological Properties
Globularity: 0.0414936	Sterimol/B1: 3.23726	Sterimol/B2: 3.51579	Sterimol/B3: 4.02153
Sterimol/B4: 7.11442	Sterimol/L: 17.7817

Surface and Volume Properties
Accessible surface: 605.97	Positive charged surface: 337.621	Negative charged surface: 268.349	Volume: 313.875
Hydrophobic surface: 479.908	Hydrophilic surface: 126.062

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.