MMsINC Database Search


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MMsINC code: MMs02729267

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S₂

SMILES:

S1CCN(S(=O)(=O)c2c3ncccc3ccc2)C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H24N2O2S2/c1-22(2,3)18-11-9-17(10-12-18)21-24(14-15-27-21)28(25,26)19-8-4-6-16-7-5-13-23-20(16)19/h4-13,21H,14-15H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2001 kcal/mol

Physical Properties
Molecular Weight: 412.578 g/mol	logS: -6.69591	SlogP: 5.0641	Reactive groups: 0

Topological Properties
Globularity: 0.12812	Sterimol/B1: 2.74113	Sterimol/B2: 3.80575	Sterimol/B3: 6.28002
Sterimol/B4: 7.04178	Sterimol/L: 16.4371

Surface and Volume Properties
Accessible surface: 634.853	Positive charged surface: 373.712	Negative charged surface: 255.176	Volume: 384.75
Hydrophobic surface: 496.041	Hydrophilic surface: 138.812

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.