MMsINC Database Search


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MMsINC code: MMs02329349

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₃

SMILES:

S(=O)(=O)(c1ccc(NC(=S)OCC)cc1)c1ccc(NC(=S)OCC)cc1

InChI:

InChI=1/C18H20N2O4S3/c1-3-23-17(25)19-13-5-9-15(10-6-13)27(21,22)16-11-7-14(8-12-16)20-18(26)24-4-2/h5-12H,3-4H2,1-2H3,(H,19,25)(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.959 kcal/mol

Physical Properties
Molecular Weight: 424.566 g/mol	logS: -7.03159	SlogP: 3.986	Reactive groups: 0

Topological Properties
Globularity: 0.0427688	Sterimol/B1: 2.5101	Sterimol/B2: 4.14586	Sterimol/B3: 4.15046
Sterimol/B4: 7.08884	Sterimol/L: 23.3693

Surface and Volume Properties
Accessible surface: 695.158	Positive charged surface: 389.402	Negative charged surface: 305.756	Volume: 372.125
Hydrophobic surface: 417.012	Hydrophilic surface: 278.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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.