MMsINC Database Search


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MMsINC code: MMs01025915

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S₂

SMILES:

s1cccc1CNC1=NS(=O)(=O)C(=C1C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H20N2O2S2/c1-12(2)14-6-8-15(9-7-14)17-13(3)18(20-24(17,21)22)19-11-16-5-4-10-23-16/h4-10,12H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0366 kcal/mol

Physical Properties
Molecular Weight: 360.502 g/mol	logS: -5.66496	SlogP: 4.4006	Reactive groups: 0

Topological Properties
Globularity: 0.0414647	Sterimol/B1: 2.22641	Sterimol/B2: 3.49709	Sterimol/B3: 3.82914
Sterimol/B4: 6.40021	Sterimol/L: 19.0698

Surface and Volume Properties
Accessible surface: 615.878	Positive charged surface: 317.948	Negative charged surface: 297.93	Volume: 332.75
Hydrophobic surface: 469.105	Hydrophilic surface: 146.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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.