MMsINC Database Search


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MMsINC code: MMs01151170

Type: Neutral
Formula: C₂₃H₂₅NO₂S₂

SMILES:

s1c2c(cc1)C(N(S(=O)(=O)c1c(cc(cc1C)C)C)CC2)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO2S2/c1-15-5-7-19(8-6-15)22-20-10-12-27-21(20)9-11-24(22)28(25,26)23-17(3)13-16(2)14-18(23)4/h5-8,10,12-14,22H,9,11H2,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.083 kcal/mol

Physical Properties
Molecular Weight: 411.59 g/mol	logS: -6.09356	SlogP: 5.41365	Reactive groups: 0

Topological Properties
Globularity: 0.227371	Sterimol/B1: 2.1974	Sterimol/B2: 2.54091	Sterimol/B3: 6.09984
Sterimol/B4: 10.0652	Sterimol/L: 15.5656

Surface and Volume Properties
Accessible surface: 613.134	Positive charged surface: 341.916	Negative charged surface: 271.218	Volume: 388.375
Hydrophobic surface: 572.576	Hydrophilic surface: 40.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.