MMsINC Database Search


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MMsINC code: MMs00184385

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(NCC)c1cc2Cc3cc(S(=O)(=O)NCC)ccc3-c2cc1

InChI:

InChI=1/C17H20N2O4S2/c1-3-18-24(20,21)14-5-7-16-12(10-14)9-13-11-15(6-8-17(13)16)25(22,23)19-4-2/h5-8,10-11,18-19H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6652 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -4.61252	SlogP: 1.85417	Reactive groups: 0

Topological Properties
Globularity: 0.071097	Sterimol/B1: 2.34128	Sterimol/B2: 2.81217	Sterimol/B3: 5.67496
Sterimol/B4: 5.74589	Sterimol/L: 18.5697

Surface and Volume Properties
Accessible surface: 617.695	Positive charged surface: 348.931	Negative charged surface: 257.481	Volume: 332.25
Hydrophobic surface: 408.015	Hydrophilic surface: 209.68

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.