MMsINC Database Search


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MMsINC code: MMs00445236

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)Nc2cc(ccc2C)C)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H20N2O3S2/c1-13-8-9-15(3)18(10-13)22-27(24,25)16-11-19(26-12-16)20(23)21-17-7-5-4-6-14(17)2/h4-12,22H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7947 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -5.61824	SlogP: 4.72646	Reactive groups: 0

Topological Properties
Globularity: 0.0913325	Sterimol/B1: 2.15981	Sterimol/B2: 3.86021	Sterimol/B3: 5.8484
Sterimol/B4: 7.63612	Sterimol/L: 17.3275

Surface and Volume Properties
Accessible surface: 637.189	Positive charged surface: 318.308	Negative charged surface: 318.881	Volume: 363.625
Hydrophobic surface: 526.914	Hydrophilic surface: 110.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.