MMsINC Database Search


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MMsINC code: MMs01698049

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S₂

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)CC)C)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C18H24N2O4S2/c1-5-15-6-8-16(9-7-15)14-20(4)26(23,24)18-12-10-17(11-13-18)25(21,22)19(2)3/h6-13H,5,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8255 kcal/mol

Physical Properties
Molecular Weight: 396.532 g/mol	logS: -3.96904	SlogP: 2.58637	Reactive groups: 0

Topological Properties
Globularity: 0.0358541	Sterimol/B1: 2.7926	Sterimol/B2: 3.82183	Sterimol/B3: 4.26804
Sterimol/B4: 5.65353	Sterimol/L: 20.4805

Surface and Volume Properties
Accessible surface: 639.324	Positive charged surface: 410.722	Negative charged surface: 228.602	Volume: 363.875
Hydrophobic surface: 504.342	Hydrophilic surface: 134.982

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.