MMsINC Database Search


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MMsINC code: MMs03177984

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H20N2O3S/c1-18-17(20)14-8-10-19(11-9-14)23(21,22)16-7-6-13-4-2-3-5-15(13)12-16/h2-7,12,14H,8-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3736 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.65775	SlogP: 1.9865	Reactive groups: 0

Topological Properties
Globularity: 0.057508	Sterimol/B1: 2.45618	Sterimol/B2: 4.20468	Sterimol/B3: 4.27074
Sterimol/B4: 5.19455	Sterimol/L: 17.9084

Surface and Volume Properties
Accessible surface: 564.038	Positive charged surface: 357.321	Negative charged surface: 195.903	Volume: 305.875
Hydrophobic surface: 467.292	Hydrophilic surface: 96.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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.