MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01682367

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S₂

SMILES:

S(CC(=O)N(C)C1CCS(=O)(=O)C1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H20N2O4S2/c1-11(18)16-12-3-5-14(6-4-12)22-9-15(19)17(2)13-7-8-23(20,21)10-13/h3-6,13H,7-10H2,1-2H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5802 kcal/mol

Physical Properties
Molecular Weight: 356.467 g/mol	logS: -3.14409	SlogP: 1.3826	Reactive groups: 0

Topological Properties
Globularity: 0.0292761	Sterimol/B1: 2.14222	Sterimol/B2: 3.52855	Sterimol/B3: 3.66318
Sterimol/B4: 6.5953	Sterimol/L: 19.141

Surface and Volume Properties
Accessible surface: 593.278	Positive charged surface: 335.02	Negative charged surface: 258.258	Volume: 315.5
Hydrophobic surface: 401.301	Hydrophilic surface: 191.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.