MMsINC Database Search


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MMsINC code: MMs02170550

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₂

SMILES:

[S+](=O)(N=S(=O)([O-])c1cc2CCN(c2cc1)C(=O)C)(C)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O4S2/c1-13-4-6-16(7-5-13)25(3,22)19-26(23,24)17-8-9-18-15(12-17)10-11-20(18)14(2)21/h4-9,12H,10-11H2,1-3H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4012 kcal/mol

Physical Properties
Molecular Weight: 392.5 g/mol	logS: -4.35719	SlogP: 2.85469	Reactive groups: 0

Topological Properties
Globularity: 0.0989783	Sterimol/B1: 2.26256	Sterimol/B2: 3.75441	Sterimol/B3: 4.66265
Sterimol/B4: 8.33972	Sterimol/L: 18.2197

Surface and Volume Properties
Accessible surface: 628.332	Positive charged surface: 345.116	Negative charged surface: 283.216	Volume: 345.625
Hydrophobic surface: 520.301	Hydrophilic surface: 108.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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.