MMsINC Database Search


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MMsINC code: MMs01633273

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S₂

SMILES:

Clc1sc(S(=O)(=O)NCC(Nc2ccccc2CC)c2ccccc2)cc1

InChI:

InChI=1/C20H21ClN2O2S2/c1-2-15-8-6-7-11-17(15)23-18(16-9-4-3-5-10-16)14-22-27(24,25)20-13-12-19(21)26-20/h3-13,18,22-23H,2,14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8016 kcal/mol

Physical Properties
Molecular Weight: 420.985 g/mol	logS: -6.26781	SlogP: 5.19107	Reactive groups: 0

Topological Properties
Globularity: 0.265074	Sterimol/B1: 2.2626	Sterimol/B2: 3.11164	Sterimol/B3: 7.19255
Sterimol/B4: 8.87389	Sterimol/L: 15.9363

Surface and Volume Properties
Accessible surface: 666.714	Positive charged surface: 301.421	Negative charged surface: 365.293	Volume: 376.625
Hydrophobic surface: 568.499	Hydrophilic surface: 98.215

Pharmacophoric Properties
Hydrogen bond donors: 2	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.