MMsINC Database Search


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MMsINC code: MMs02451544

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S₄

SMILES:

S(=O)(=O)(N=S(CCS(=NS(=O)(=O)c1ccc(cc1)C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H24N2O4S4/c1-15-5-9-17(10-6-15)27(21,22)19-25(3)13-14-26(4)20-28(23,24)18-11-7-16(2)8-12-18/h5-12H,13-14H2,1-4H3/t25-,26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140 kcal/mol

Physical Properties
Molecular Weight: 460.664 g/mol	logS: -6.36392	SlogP: 3.45464	Reactive groups: 0

Topological Properties
Globularity: 0.0364128	Sterimol/B1: 3.35861	Sterimol/B2: 4.57349	Sterimol/B3: 4.61907
Sterimol/B4: 5.02077	Sterimol/L: 23.0233

Surface and Volume Properties
Accessible surface: 723.291	Positive charged surface: 357.766	Negative charged surface: 365.525	Volume: 397.5
Hydrophobic surface: 585.344	Hydrophilic surface: 137.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 2
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.