MMsINC Database Search


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MMsINC code: MMs00860208

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H20N2O3S2/c20-17(18-13-14-5-2-1-3-6-14)15-8-10-19(11-9-15)24(21,22)16-7-4-12-23-16/h1-7,12,15H,8-11,13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0585 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.51278	SlogP: 2.7316	Reactive groups: 0

Topological Properties
Globularity: 0.10274	Sterimol/B1: 3.41752	Sterimol/B2: 4.52207	Sterimol/B3: 4.99458
Sterimol/B4: 5.63767	Sterimol/L: 16.2895

Surface and Volume Properties
Accessible surface: 600.874	Positive charged surface: 332.345	Negative charged surface: 268.529	Volume: 328.25
Hydrophobic surface: 499.137	Hydrophilic surface: 101.737

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.