MMsINC Database Search


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MMsINC code: MMs01170663

Type: Neutral
Formula: C₂₁H₂₁NO₂S₂

SMILES:

s1c2c(cc1)C(N(S(=O)(=O)c1ccc(cc1)C)CC2)c1ccccc1C

InChI:

InChI=1/C21H21NO2S2/c1-15-7-9-17(10-8-15)26(23,24)22-13-11-20-19(12-14-25-20)21(22)18-6-4-3-5-16(18)2/h3-10,12,14,21H,11,13H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8759 kcal/mol

Physical Properties
Molecular Weight: 383.536 g/mol	logS: -5.77262	SlogP: 4.79681	Reactive groups: 0

Topological Properties
Globularity: 0.216449	Sterimol/B1: 4.67973	Sterimol/B2: 4.90967	Sterimol/B3: 5.22126
Sterimol/B4: 5.36948	Sterimol/L: 15.4745

Surface and Volume Properties
Accessible surface: 572.04	Positive charged surface: 298.311	Negative charged surface: 273.729	Volume: 355.625
Hydrophobic surface: 520.661	Hydrophilic surface: 51.379

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.