MMsINC Database Search


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MMsINC code: MMs01630615

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCSCc1occc1

InChI:

InChI=1/C16H20N2O4S2/c1-18(2)24(20,21)15-7-5-13(6-8-15)16(19)17-9-11-23-12-14-4-3-10-22-14/h3-8,10H,9,11-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9057 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.95592	SlogP: 2.4595	Reactive groups: 0

Topological Properties
Globularity: 0.0284704	Sterimol/B1: 2.01198	Sterimol/B2: 3.21586	Sterimol/B3: 4.37971
Sterimol/B4: 6.75306	Sterimol/L: 21.5238

Surface and Volume Properties
Accessible surface: 647.751	Positive charged surface: 391.57	Negative charged surface: 256.181	Volume: 332.125
Hydrophobic surface: 497.358	Hydrophilic surface: 150.393

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.