MMsINC Database Search


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MMsINC code: MMs01062395

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S₂

SMILES:

S(Cc1ccc(cc1)C)C1=NS(=O)(=O)c2c(N1CCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8313 kcal/mol

Physical Properties
Molecular Weight: 360.502 g/mol	logS: -5.79584	SlogP: 4.46952	Reactive groups: 0

Topological Properties
Globularity: 0.0549071	Sterimol/B1: 2.12714	Sterimol/B2: 3.49303	Sterimol/B3: 3.88815
Sterimol/B4: 9.37177	Sterimol/L: 17.7532

Surface and Volume Properties
Accessible surface: 605.339	Positive charged surface: 336.834	Negative charged surface: 268.505	Volume: 331.25
Hydrophobic surface: 475.18	Hydrophilic surface: 130.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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.