MMsINC Database Search


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MMsINC code: MMs00917402

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)NCCCC(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C16H20N2O4S2/c1-22-14-6-2-5-13(11-14)12-17-15(19)7-3-9-18-24(20,21)16-8-4-10-23-16/h2,4-6,8,10-11,18H,3,7,9,12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3815 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.26241	SlogP: 2.398	Reactive groups: 0

Topological Properties
Globularity: 0.0364045	Sterimol/B1: 3.01604	Sterimol/B2: 3.03984	Sterimol/B3: 4.18419
Sterimol/B4: 6.5599	Sterimol/L: 19.101

Surface and Volume Properties
Accessible surface: 649.342	Positive charged surface: 385.664	Negative charged surface: 263.678	Volume: 332.5
Hydrophobic surface: 499.87	Hydrophilic surface: 149.472

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.