MMsINC Database Search


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MMsINC code: MMs01611608

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₂

SMILES:

S(CC(=O)c1cc2CCN(S(=O)(=O)CC)c2cc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C19H18N2O4S2/c1-2-27(23,24)21-10-9-13-11-14(7-8-16(13)21)17(22)12-26-19-20-15-5-3-4-6-18(15)25-19/h3-8,11H,2,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3205 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -6.16192	SlogP: 3.51497	Reactive groups: 0

Topological Properties
Globularity: 0.0173592	Sterimol/B1: 2.05254	Sterimol/B2: 2.46179	Sterimol/B3: 3.91524
Sterimol/B4: 8.77375	Sterimol/L: 19.0166

Surface and Volume Properties
Accessible surface: 646.865	Positive charged surface: 364.837	Negative charged surface: 282.027	Volume: 350.125
Hydrophobic surface: 457.729	Hydrophilic surface: 189.136

Pharmacophoric Properties
Hydrogen bond donors: 0	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.