MMsINC Database Search


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MMsINC code: MMs00144901

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C21H20N2O3S2/c24-21(22-14-16-7-2-1-3-8-16)19-13-17-9-4-5-10-18(17)15-23(19)28(25,26)20-11-6-12-27-20/h1-12,19H,13-15H2,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.342 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -5.15569	SlogP: 3.71287	Reactive groups: 0

Topological Properties
Globularity: 0.0805925	Sterimol/B1: 2.50334	Sterimol/B2: 3.61789	Sterimol/B3: 5.362
Sterimol/B4: 7.50329	Sterimol/L: 16.8075

Surface and Volume Properties
Accessible surface: 603.322	Positive charged surface: 332.891	Negative charged surface: 270.431	Volume: 366.875
Hydrophobic surface: 524.837	Hydrophilic surface: 78.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.