MMsINC Database Search


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MMsINC code: MMs02799733

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(NC(C(=O)NC1CCS(=O)(=O)C1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O5S2/c1-10-3-5-13(6-4-10)23(20,21)16-11(2)14(17)15-12-7-8-22(18,19)9-12/h3-6,11-12,16H,7-9H2,1-2H3,(H,15,17)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3928 kcal/mol

Physical Properties
Molecular Weight: 360.455 g/mol	logS: -2.65834	SlogP: -0.03488	Reactive groups: 0

Topological Properties
Globularity: 0.0712381	Sterimol/B1: 2.44456	Sterimol/B2: 3.21498	Sterimol/B3: 4.26072
Sterimol/B4: 7.29075	Sterimol/L: 17.2167

Surface and Volume Properties
Accessible surface: 576.417	Positive charged surface: 304.23	Negative charged surface: 272.187	Volume: 306.25
Hydrophobic surface: 371.064	Hydrophilic surface: 205.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.