MMsINC Database Search


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MMsINC code: MMs02059694

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1C(=O)NCC1N(S(=O)(=O)c2ccc(cc2)C)CCC1

InChI:

InChI=1/C17H20N2O3S2/c1-13-6-8-15(9-7-13)24(21,22)19-10-2-4-14(19)12-18-17(20)16-5-3-11-23-16/h3,5-9,11,14H,2,4,10,12H2,1H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2337 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -4.07188	SlogP: 2.63962	Reactive groups: 0

Topological Properties
Globularity: 0.116615	Sterimol/B1: 3.196	Sterimol/B2: 3.96553	Sterimol/B3: 4.15561
Sterimol/B4: 5.58899	Sterimol/L: 17.9934

Surface and Volume Properties
Accessible surface: 591.173	Positive charged surface: 320.933	Negative charged surface: 270.239	Volume: 327.875
Hydrophobic surface: 508.795	Hydrophilic surface: 82.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.