MMsINC Database Search


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MMsINC code: MMs03137830

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S₂

SMILES:

S1CCN(S(=O)(=O)c2c3ncccc3ccc2)C1c1cc(ccc1C)C

InChI:

InChI=1/C20H20N2O2S2/c1-14-8-9-15(2)17(13-14)20-22(11-12-25-20)26(23,24)18-7-3-5-16-6-4-10-21-19(16)18/h3-10,13,20H,11-12H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8244 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -5.62417	SlogP: 4.38344	Reactive groups: 0

Topological Properties
Globularity: 0.223518	Sterimol/B1: 2.50278	Sterimol/B2: 3.14428	Sterimol/B3: 7.00288
Sterimol/B4: 7.24757	Sterimol/L: 14.3933

Surface and Volume Properties
Accessible surface: 579.224	Positive charged surface: 330.458	Negative charged surface: 243.109	Volume: 349.125
Hydrophobic surface: 501.512	Hydrophilic surface: 77.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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.