MMsINC Database Search


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MMsINC code: MMs02936007

Type: Neutral
Formula: C₁₇H₂₁NO₃S₂

SMILES:

S(CCNS(=O)(=O)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H21NO3S2/c1-3-21-15-6-10-17(11-7-15)23(19,20)18-12-13-22-16-8-4-14(2)5-9-16/h4-11,18H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9678 kcal/mol

Physical Properties
Molecular Weight: 351.491 g/mol	logS: -4.89011	SlogP: 3.46432	Reactive groups: 0

Topological Properties
Globularity: 0.0396586	Sterimol/B1: 2.28367	Sterimol/B2: 3.2113	Sterimol/B3: 4.54679
Sterimol/B4: 8.56913	Sterimol/L: 19.9904

Surface and Volume Properties
Accessible surface: 636.317	Positive charged surface: 361.328	Negative charged surface: 274.988	Volume: 328.875
Hydrophobic surface: 488.755	Hydrophilic surface: 147.562

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.