MMsINC Database Search


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MMsINC code: MMs00528104

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCN(CC2)c2ccc(O)cc2)cc1C

InChI:

InChI=1/C16H20N2O3S2/c1-12-11-16(13(2)22-12)23(20,21)18-9-7-17(8-10-18)14-3-5-15(19)6-4-14/h3-6,11,19H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.324 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -3.08761	SlogP: 2.58144	Reactive groups: 0

Topological Properties
Globularity: 0.211161	Sterimol/B1: 2.37354	Sterimol/B2: 3.79559	Sterimol/B3: 5.10556
Sterimol/B4: 7.88639	Sterimol/L: 15.1315

Surface and Volume Properties
Accessible surface: 547.3	Positive charged surface: 310.902	Negative charged surface: 236.398	Volume: 314.375
Hydrophobic surface: 431.045	Hydrophilic surface: 116.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.