MMsINC Database Search


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MMsINC code: MMs00442823

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)Cc2ccccc2)cc1C(=O)N

InChI:

InChI=1/C17H20N2O3S2/c18-17(20)16-11-15(12-23-16)24(21,22)19-8-6-14(7-9-19)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9363 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -4.12876	SlogP: 2.49037	Reactive groups: 0

Topological Properties
Globularity: 0.0818955	Sterimol/B1: 2.40614	Sterimol/B2: 3.57824	Sterimol/B3: 4.56207
Sterimol/B4: 6.97814	Sterimol/L: 16.5663

Surface and Volume Properties
Accessible surface: 586.843	Positive charged surface: 320.385	Negative charged surface: 266.458	Volume: 324.625
Hydrophobic surface: 426.164	Hydrophilic surface: 160.679

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.