MMsINC Database Search


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MMsINC code: MMs01551631

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)CCc1ccccc1

InChI:

InChI=1/C17H20N2O3S2/c20-16(9-8-15-5-2-1-3-6-15)18-10-12-19(13-11-18)24(21,22)17-7-4-14-23-17/h1-7,14H,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1242 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.19016	SlogP: 2.21377	Reactive groups: 0

Topological Properties
Globularity: 0.0672119	Sterimol/B1: 3.21182	Sterimol/B2: 3.83808	Sterimol/B3: 3.88056
Sterimol/B4: 6.46858	Sterimol/L: 17.6784

Surface and Volume Properties
Accessible surface: 602.585	Positive charged surface: 335.917	Negative charged surface: 266.667	Volume: 329.125
Hydrophobic surface: 518.273	Hydrophilic surface: 84.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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.